3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile

C28H25F3N2O — CID 67105449

IUPAC3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC#N)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C28H25F3N2O/c1-19(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)33-16-14-28(13-2-15-32,18-27(33)34)22-7-9-23(29)10-8-22/h3-12,17,19H,2,13-14,16,18H2,1H3/t19-,28-/m0/s1
InChIKeyFIHFYOLTBONSDS-VKGTZQKMSA-N
MW462.52 g/mol
LogP6.70
Rot. Bonds6

About 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile

3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile (PubChem CID 67105449) has the molecular formula C28H25F3N2O and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile
PubChem CID67105449
Molecular FormulaC28H25F3N2O
Molecular Weight462.52 g/mol
Exact Mass462.19
IUPAC Name3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC#N)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C28H25F3N2O/c1-19(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)33-16-14-28(13-2-15-32,18-27(33)34)22-7-9-23(29)10-8-22/h3-12,17,19H,2,13-14,16,18H2,1H3/t19-,28-/m0/s1
InChIKeyFIHFYOLTBONSDS-VKGTZQKMSA-N
XLogP6.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.52
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile?
The IUPAC name of 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile (CID 67105449) is 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile.
What is the SMILES notation for 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile?
The canonical SMILES for 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CCC#N)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile?
The InChIKey is FIHFYOLTBONSDS-VKGTZQKMSA-N. The full InChI is InChI=1S/C28H25F3N2O/c1-19(20-3-5-21(6-4-20)25-12-11-24(30)17-26(25)31)33-16-14-28(13-2-15-32,18-27(33)34)22-7-9-23(29)10-8-22/h3-12,17,19H,2,13-14,16,18H2,1H3/t19-,28-/m0/s1.
What are the key properties of 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile?
3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile has a molecular weight of 462.52 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propanenitrile is sourced from PubChem (CID 67105449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).