(4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one

C30H34FNO2 — CID 143832756

IUPAC(4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one
SMILESC[C@@H](c1ccc(-c2ccccc2)c(F)c1)N1CC[C@](CCC(C)(C)O)(c2ccccc2)CC1=O
InChIInChI=1S/C30H34FNO2/c1-22(24-14-15-26(27(31)20-24)23-10-6-4-7-11-23)32-19-18-30(21-28(32)33,17-16-29(2,3)34)25-12-8-5-9-13-25/h4-15,20,22,34H,16-19,21H2,1-3H3/t22-,30-/m0/s1
InChIKeyBUWJEWHYZVHBQE-CHJDUVSTSA-N
MW459.61 g/mol
LogP6.67
Rot. Bonds7

About (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one

(4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one (PubChem CID 143832756) has the molecular formula C30H34FNO2 and a molecular weight of 459.61 g/mol. Its IUPAC name is (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one.

Molecular Properties

Compound Name(4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one
PubChem CID143832756
Molecular FormulaC30H34FNO2
Molecular Weight459.61 g/mol
Exact Mass459.26
IUPAC Name(4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one
SMILESC[C@@H](c1ccc(-c2ccccc2)c(F)c1)N1CC[C@](CCC(C)(C)O)(c2ccccc2)CC1=O
InChIInChI=1S/C30H34FNO2/c1-22(24-14-15-26(27(31)20-24)23-10-6-4-7-11-23)32-19-18-30(21-28(32)33,17-16-29(2,3)34)25-12-8-5-9-13-25/h4-15,20,22,34H,16-19,21H2,1-3H3/t22-,30-/m0/s1
InChIKeyBUWJEWHYZVHBQE-CHJDUVSTSA-N
XLogP6.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(2-hydroxyethyl)-4-phenylpiperidin-2-one
CID 67105259
(4S)-4-(2-aminoethyl)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)piperidin-2-one
CID 67104520
3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile
CID 67105449
1-[(1S)-1-(4-bromophenyl)ethyl]-4-(2-hydroxy-2-methylpropyl)-4-phenylpiperidin-2-one
CID 67104614
1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-4-(2-oxopropyl)piperidin-2-one
CID 67105422
1-[(1S)-1-[4-(5-fluoro-3-pyridinyl)phenyl]ethyl]-4-(3-hydroxypropyl)-4-phenylpiperidin-2-one
CID 67104742
N-[2-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-2-hydroxyacetamide
CID 67105164
1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea
CID 67105267
4-(2-hydroxyethyl)-4-phenyl-1-[(1S)-1-(4-pyridin-3-ylphenyl)ethyl]piperidin-2-one
CID 67105173
3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea
CID 67104508
4-(4-fluorophenyl)-1-[(1S)-1-(3-fluorophenyl)ethyl]-4-(3-hydroxypropyl)piperidin-2-one
CID 67105408
3-[1-[(1S)-1-(4-chlorophenyl)ethyl]-2-oxo-4-phenylpiperidin-4-yl]propanamide
CID 67104681

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one?
The IUPAC name of (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one (CID 143832756) is (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one.
What is the SMILES notation for (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one?
The canonical SMILES for (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one is C[C@@H](c1ccc(-c2ccccc2)c(F)c1)N1CC[C@](CCC(C)(C)O)(c2ccccc2)CC1=O.
What is the InChIKey of (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one?
The InChIKey is BUWJEWHYZVHBQE-CHJDUVSTSA-N. The full InChI is InChI=1S/C30H34FNO2/c1-22(24-14-15-26(27(31)20-24)23-10-6-4-7-11-23)32-19-18-30(21-28(32)33,17-16-29(2,3)34)25-12-8-5-9-13-25/h4-15,20,22,34H,16-19,21H2,1-3H3/t22-,30-/m0/s1.
What are the key properties of (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one?
(4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one has a molecular weight of 459.61 g/mol, XLogP of 6.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(1S)-1-(3-fluoro-4-phenylphenyl)ethyl]-4-(3-hydroxy-3-methylbutyl)-4-phenylpiperidin-2-one is sourced from PubChem (CID 143832756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).