(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one

C25H26F3NO4 — CID 157494053

IUPAC(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(C3COCC3O)cc2)C1=O
InChIInChI=1S/C25H26F3NO4/c26-25(27,28)19-7-3-16(4-8-19)12-21(30)13-18-2-1-11-29(24(18)32)20-9-5-17(6-10-20)22-14-33-15-23(22)31/h3-10,18,22-23,31H,1-2,11-15H2/t18-,22?,23?/m0/s1
InChIKeyBXPOJSNRILQOBQ-NWLLBJEDSA-N
MW461.48 g/mol
LogP4.12
Rot. Bonds6

About (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one

(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one (PubChem CID 157494053) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
PubChem CID157494053
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Name(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
SMILESO=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(C3COCC3O)cc2)C1=O
InChIInChI=1S/C25H26F3NO4/c26-25(27,28)19-7-3-16(4-8-19)12-21(30)13-18-2-1-11-29(24(18)32)20-9-5-17(6-10-20)22-14-33-15-23(22)31/h3-10,18,22-23,31H,1-2,11-15H2/t18-,22?,23?/m0/s1
InChIKeyBXPOJSNRILQOBQ-NWLLBJEDSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-3-[4-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]phenyl]azetidin-2-one
CID 139993042
1-(4-fluorophenyl)-3-[4-[4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butyl]phenyl]azetidin-2-one
CID 139993044
1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pent-4-enyl]phenyl]azetidin-2-one
CID 139993047
1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]prop-2-enyl]phenyl]azetidin-2-one
CID 139993050
1-(4-fluorophenyl)-3-[4-[5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pentyl]phenyl]azetidin-2-one
CID 139993052
1-(4-fluorophenyl)-3-[4-[3-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methoxy]propyl]phenyl]azetidin-2-one
CID 139993055
1-(4-fluorophenyl)-3-[4-[1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-3-enyl]phenyl]azetidin-2-one
CID 139993057
1-(4-fluorophenyl)-3-[4-[3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propyl]phenyl]azetidin-2-one
CID 139993058
1-[(3R)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 142493581
1-[1-[4-(4-Hydroxyoxolan-3-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 156233636
(3R)-1-[4-[2-(hydroxymethyl)phenyl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one;sulfane
CID 158394595
(3S)-1-[4-[3-(hydroxymethyl)pyrrolidin-1-yl]phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
CID 158630327

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The IUPAC name of (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one (CID 157494053) is (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one.
What is the SMILES notation for (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The canonical SMILES for (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one is O=C(Cc1ccc(C(F)(F)F)cc1)C[C@@H]1CCCN(c2ccc(C3COCC3O)cc2)C1=O.
What is the InChIKey of (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
The InChIKey is BXPOJSNRILQOBQ-NWLLBJEDSA-N. The full InChI is InChI=1S/C25H26F3NO4/c26-25(27,28)19-7-3-16(4-8-19)12-21(30)13-18-2-1-11-29(24(18)32)20-9-5-17(6-10-20)22-14-33-15-23(22)31/h3-10,18,22-23,31H,1-2,11-15H2/t18-,22?,23?/m0/s1.
What are the key properties of (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one?
(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one has a molecular weight of 461.48 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one is sourced from PubChem (CID 157494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).