[(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone

C27H22FNO2 — CID 7222390

IUPAC[(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone
SMILESCC1=NC(C)=C(C(=O)c2ccccc2)[C@@H](c2ccccc2F)C1C(=O)c1ccccc1
InChIInChI=1S/C27H22FNO2/c1-17-23(26(30)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28)24(18(2)29-17)27(31)20-13-7-4-8-14-20/h3-16,23,25H,1-2H3/t23?,25-/m0/s1
InChIKeyWTTFNFMWVACLKG-YNMFNDETSA-N
MW411.48 g/mol
LogP6.04
Rot. Bonds5

About [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone

[(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone (PubChem CID 7222390) has the molecular formula C27H22FNO2 and a molecular weight of 411.48 g/mol. Its IUPAC name is [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone
PubChem CID7222390
Molecular FormulaC27H22FNO2
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name[(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone
SMILESCC1=NC(C)=C(C(=O)c2ccccc2)[C@@H](c2ccccc2F)C1C(=O)c1ccccc1
InChIInChI=1S/C27H22FNO2/c1-17-23(26(30)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28)24(18(2)29-17)27(31)20-13-7-4-8-14-20/h3-16,23,25H,1-2H3/t23?,25-/m0/s1
InChIKeyWTTFNFMWVACLKG-YNMFNDETSA-N
XLogP6.04
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

10-(4-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113146
10-(3-fluorophenyl)-7,7-dimethyl-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 2850447
10-(4-fluorophenyl)-7,8,10,10a-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 3113148
[5-Benzoyl-2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 11363185
4-(3-fluorophenyl)-2-methyl-4,6,7,8-tetrahydro-3H-quinolin-5-one
CID 53924971
2-Cyclopentyl-3-(4-fluorobenzoyl)-4-(4-fluorophenyl)-7,7-dimethyl-4,4a,6,8-tetrahydroquinolin-5-one
CID 54043277
9-(3-fluorophenyl)-3,4,5,6,7,8,8a,9-octahydro-2H-acridin-1-one
CID 54149340
3,3,6,6-Tetramethyl-9-(2,4,6-trifluorophenyl)-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54235360
9-(3-Fluorophenyl)-2,3,4,5,6,7,8a,9-octahydroacridine-1,8-dione
CID 54488598
9-(3,4-Difluorophenyl)-3,3,6,6-tetramethyl-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 54496319
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 54500229
2-Cyclopentyl-4-(4-fluorophenyl)-7,7-dimethyl-3-[2-(trifluoromethyl)benzoyl]-4,4a,6,8-tetrahydroquinolin-5-one
CID 57227122

Frequently Asked Questions

What is the IUPAC name of [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone?
The IUPAC name of [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone (CID 7222390) is [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone?
The canonical SMILES for [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone is CC1=NC(C)=C(C(=O)c2ccccc2)[C@@H](c2ccccc2F)C1C(=O)c1ccccc1.
What is the InChIKey of [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone?
The InChIKey is WTTFNFMWVACLKG-YNMFNDETSA-N. The full InChI is InChI=1S/C27H22FNO2/c1-17-23(26(30)19-11-5-3-6-12-19)25(21-15-9-10-16-22(21)28)24(18(2)29-17)27(31)20-13-7-4-8-14-20/h3-16,23,25H,1-2H3/t23?,25-/m0/s1.
What are the key properties of [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone?
[(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone has a molecular weight of 411.48 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-5-benzoyl-4-(2-fluorophenyl)-2,6-dimethyl-3,4-dihydropyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 7222390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).