(3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one

C24H25ClFNO4 — CID 159865971

IUPAC(3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one
SMILESO=C(Cc1ccc(Cl)cc1F)C[C@@H]1CCCN(c2ccc(C3COCC3O)cc2)C1=O
InChIInChI=1S/C24H25ClFNO4/c25-18-6-3-16(22(26)12-18)10-20(28)11-17-2-1-9-27(24(17)30)19-7-4-15(5-8-19)21-13-31-14-23(21)29/h3-8,12,17,21,23,29H,1-2,9-11,13-14H2/t17-,21?,23?/m0/s1
InChIKeyNRSQQKAWFZPGKQ-HLFJOQDNSA-N
MW445.92 g/mol
LogP3.90
Rot. Bonds6

About (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one

(3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one (PubChem CID 159865971) has the molecular formula C24H25ClFNO4 and a molecular weight of 445.92 g/mol. Its IUPAC name is (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one
PubChem CID159865971
Molecular FormulaC24H25ClFNO4
Molecular Weight445.92 g/mol
Exact Mass445.15
IUPAC Name(3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one
SMILESO=C(Cc1ccc(Cl)cc1F)C[C@@H]1CCCN(c2ccc(C3COCC3O)cc2)C1=O
InChIInChI=1S/C24H25ClFNO4/c25-18-6-3-16(22(26)12-18)10-20(28)11-17-2-1-9-27(24(17)30)19-7-4-15(5-8-19)21-13-31-14-23(21)29/h3-8,12,17,21,23,29H,1-2,9-11,13-14H2/t17-,21?,23?/m0/s1
InChIKeyNRSQQKAWFZPGKQ-HLFJOQDNSA-N
XLogP3.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.92
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
CID 157494053
2-(4-chloro-2-fluorophenyl)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 56921121
2-(2-oxo-1-phenylpiperidin-3-yl)acetic acid
CID 115039422
1-(4-chloro-2-fluorophenyl)-3-piperidin-4-ylpropan-2-one
CID 114863265
2-(4-chloro-2-fluorophenyl)-N-cyclopropylacetamide
CID 56920036
(3S)-3-[3-(4-chlorophenyl)-2-oxopropyl]-1-[5-(2-fluorophenyl)-2-pyridinyl]piperidin-2-one
CID 152910649
3-(aminomethyl)-1-(4-fluorophenyl)piperidin-2-one
CID 83642502
4-amino-1-(4-chloro-2-fluorophenyl)-4-cyclopropylbutan-2-one
CID 114863568
2-(4-chloro-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
CID 56923362
(3S)-3-[3-(5-chloro-3-fluoro-2-pyridinyl)-2-oxopropyl]-1-[4-(2-diethylphosphorylphenyl)-2,6-difluorophenyl]piperidin-2-one
CID 167590938
2-(4-chloro-2-fluorophenyl)-1-cyclohexylethanone
CID 114853673
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one?
The IUPAC name of (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one (CID 159865971) is (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one?
The canonical SMILES for (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one is O=C(Cc1ccc(Cl)cc1F)C[C@@H]1CCCN(c2ccc(C3COCC3O)cc2)C1=O.
What is the InChIKey of (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one?
The InChIKey is NRSQQKAWFZPGKQ-HLFJOQDNSA-N. The full InChI is InChI=1S/C24H25ClFNO4/c25-18-6-3-16(22(26)12-18)10-20(28)11-17-2-1-9-27(24(17)30)19-7-4-15(5-8-19)21-13-31-14-23(21)29/h3-8,12,17,21,23,29H,1-2,9-11,13-14H2/t17-,21?,23?/m0/s1.
What are the key properties of (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one?
(3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one has a molecular weight of 445.92 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(4-chloro-2-fluorophenyl)-2-oxopropyl]-1-[4-(4-hydroxyoxolan-3-yl)phenyl]piperidin-2-one is sourced from PubChem (CID 159865971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).