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

C29H31F3N2O3S — CID 67105444

IUPACN-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C29H31F3N2O3S/c1-20(21-4-6-22(7-5-21)26-13-12-25(31)18-27(26)32)34-17-15-29(19-28(34)35,14-3-16-33-38(2,36)37)23-8-10-24(30)11-9-23/h4-13,18,20,33H,3,14-17,19H2,1-2H3/t20-,29?/m0/s1
InChIKeyCUERRRNCPDXOAZ-OORIHMLWSA-N
MW544.64 g/mol
LogP5.72
Rot. Bonds9

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

N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide (PubChem CID 67105444) has the molecular formula C29H31F3N2O3S and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
PubChem CID67105444
Molecular FormulaC29H31F3N2O3S
Molecular Weight544.64 g/mol
Exact Mass544.20
IUPAC NameN-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C29H31F3N2O3S/c1-20(21-4-6-22(7-5-21)26-13-12-25(31)18-27(26)32)34-17-15-29(19-28(34)35,14-3-16-33-38(2,36)37)23-8-10-24(30)11-9-23/h4-13,18,20,33H,3,14-17,19H2,1-2H3/t20-,29?/m0/s1
InChIKeyCUERRRNCPDXOAZ-OORIHMLWSA-N
XLogP5.72
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide 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 N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide (CID 67105444) is N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNS(C)(=O)=O)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?
The InChIKey is CUERRRNCPDXOAZ-OORIHMLWSA-N. The full InChI is InChI=1S/C29H31F3N2O3S/c1-20(21-4-6-22(7-5-21)26-13-12-25(31)18-27(26)32)34-17-15-29(19-28(34)35,14-3-16-33-38(2,36)37)23-8-10-24(30)11-9-23/h4-13,18,20,33H,3,14-17,19H2,1-2H3/t20-,29?/m0/s1.
What are the key properties of N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide?
N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide has a molecular weight of 544.64 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propyl]methanesulfonamide is sourced from PubChem (CID 67105444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).