(3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one

C27H21ClFNO — CID 141325091

IUPAC(3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one
SMILESCc1ccccc1[C@H](CC(=O)c1cc(F)ncc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21ClFNO/c1-18-7-5-6-10-22(18)23(15-26(31)24-16-27(29)30-17-25(24)28)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h2-14,16-17,23H,15H2,1H3/t23-/m1/s1
InChIKeyRTLGBRVTKGLYBD-HSZRJFAPSA-N
MW429.92 g/mol
LogP7.25
Rot. Bonds6

About (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one

(3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one (PubChem CID 141325091) has the molecular formula C27H21ClFNO and a molecular weight of 429.92 g/mol. Its IUPAC name is (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one.

Molecular Properties

Compound Name(3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one
PubChem CID141325091
Molecular FormulaC27H21ClFNO
Molecular Weight429.92 g/mol
Exact Mass429.13
IUPAC Name(3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one
SMILESCc1ccccc1[C@H](CC(=O)c1cc(F)ncc1Cl)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C27H21ClFNO/c1-18-7-5-6-10-22(18)23(15-26(31)24-16-27(29)30-17-25(24)28)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h2-14,16-17,23H,15H2,1H3/t23-/m1/s1
InChIKeyRTLGBRVTKGLYBD-HSZRJFAPSA-N
XLogP7.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.92
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-(2-fluoro-5-methyl-4-pyridinyl)-1-(4-methylphenyl)-3-oxopropyl]phenyl]benzoic acid
CID 66669098
1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propan-1-one
CID 90339605
2-chloro-4-[4-[(3Z)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 159290468
3-(4-bromophenyl)-1-(2,5-difluorophenyl)-3-(2-methylphenyl)propan-1-one
CID 67015511
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695
methyl 2-fluoro-4-[3-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]benzoate
CID 66667204
N-[1-(3,5-difluorophenyl)-3-(2-methylphenyl)-3-(4-pyrimidin-5-ylphenyl)propylidene]hydroxylamine
CID 76671564
4-[4-[(1S)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 140573965
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
4-[4-[(1R)-3-(2,6-dimethyl-4-pyridinyl)-3-hydroxyimino-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 152775617
1-(2-methylphenyl)-1-phenylpentan-3-one
CID 102348296
(E)-3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]prop-2-enoic acid
CID 67015514

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one?
The IUPAC name of (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one (CID 141325091) is (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one.
What is the SMILES notation for (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one?
The canonical SMILES for (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one is Cc1ccccc1[C@H](CC(=O)c1cc(F)ncc1Cl)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one?
The InChIKey is RTLGBRVTKGLYBD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H21ClFNO/c1-18-7-5-6-10-22(18)23(15-26(31)24-16-27(29)30-17-25(24)28)21-13-11-20(12-14-21)19-8-3-2-4-9-19/h2-14,16-17,23H,15H2,1H3/t23-/m1/s1.
What are the key properties of (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one?
(3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one has a molecular weight of 429.92 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-chloro-2-fluoro-4-pyridinyl)-3-(2-methylphenyl)-3-(4-phenylphenyl)propan-1-one is sourced from PubChem (CID 141325091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).