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C29H28ClF3N4O2CAS 1334719-95-7557.01 g/mol

Open in Covalent MOL file
NNClONHNOFFF
Alkyl halideAmideAryl halideEtherTertiary amine

Properties

Molecular formula
C29H28ClF3N4O2
Molar mass
557.01 g/mol
Exact mass
556.1853 Da
logP
6.76Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
7

Hazards

Warning
Irritant (GHS07)

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
1334719-95-7
SMILES
CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC=C(C=C3)N4CCC(CC4)C5=CC=C(C=C5)OC(F)(F)F
InChIKey
OJICYBSWSZGRFB-UHFFFAOYSA-N
InChI
InChI=1S/C29H28ClF3N4O2/c1-2-25-27(37-18-22(30)7-12-26(37)35-25)28(38)34-17-19-3-8-23(9-4-19)36-15-13-21(14-16-36)20-5-10-24(11-6-20)39-29(31,32)33/h3-12,18,21H,2,13-17H2,1H3,(H,34,38)

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Names and synonyms

1 names
  • Q203

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook