(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C24H15ClF4N2O — CID 148872616

IUPAC(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C24H15ClF4N2O/c25-19-9-11-30-21-8-5-15(12-18(19)21)22(32)13-17(23-20(26)2-1-10-31-23)14-3-6-16(7-4-14)24(27,28)29/h1-12,17H,13H2/t17-/m0/s1
InChIKeyPBMDQMDKXSUAEJ-KRWDZBQOSA-N
MW458.84 g/mol
LogP6.85
Rot. Bonds5

About (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 148872616) has the molecular formula C24H15ClF4N2O and a molecular weight of 458.84 g/mol. Its IUPAC name is (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID148872616
Molecular FormulaC24H15ClF4N2O
Molecular Weight458.84 g/mol
Exact Mass458.08
IUPAC Name(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESO=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C24H15ClF4N2O/c25-19-9-11-30-21-8-5-15(12-18(19)21)22(32)13-17(23-20(26)2-1-10-31-23)14-3-6-16(7-4-14)24(27,28)29/h1-12,17H,13H2/t17-/m0/s1
InChIKeyPBMDQMDKXSUAEJ-KRWDZBQOSA-N
XLogP6.85
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.84
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one with MolForge

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Related Compounds

AV-608
CID 9917079
Pfk-158
CID 71730058
5-(4-Chlorophenyl)benzo[c][2,6]naphthyridine-8-carboxamide
CID 57394445
7-Chloro-8-methyl-2-(2-pyridinyl)-4-quinolinecarboxamide
CID 2220966
3-Chloro-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
CID 10914121
N-[(S)-[4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)pyridin-2-yl]methyl]quinoline-6-carboxamide
CID 89310807
8-chloro-N-(4-fluorophenyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 1257052
N-(2-Chloro-8-methyl-quinolin-3-ylmethyl)-2-fluoro-N-pyridin-3-ylmethyl-benzamide
CID 1459762
1-[4-(4-{[6-Chloro-2-(pyridin-4-yl)quinolin-4-yl]carbonyl}piperazin-1-yl)phenyl]ethanone
CID 2965755
N-(2-Chloro-5,7-dimethyl-quinolin-3-ylmethyl)-4-fluoro-N-pyridin-3-ylmethyl-benzamide
CID 3216907
2-Phenyl-1-(6-quinolinyl)-1-butanone
CID 4446421
1-[4-[4-(7-Chloroquinolin-4-yl)piperazin-1-yl]phenyl]ethanone
CID 4885142

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 148872616) is (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is O=C(C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1F)c1ccc2nccc(Cl)c2c1.
What is the InChIKey of (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is PBMDQMDKXSUAEJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H15ClF4N2O/c25-19-9-11-30-21-8-5-15(12-18(19)21)22(32)13-17(23-20(26)2-1-10-31-23)14-3-6-16(7-4-14)24(27,28)29/h1-12,17H,13H2/t17-/m0/s1.
What are the key properties of (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
(3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 458.84 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloroquinolin-6-yl)-3-(3-fluoro-2-pyridinyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 148872616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).