N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide

C29H33FN2O3S — CID 67105212

IUPACN-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCNS(C)(=O)=O)(c2ccccc2)CC1=O
InChIInChI=1S/C29H33FN2O3S/c1-22(23-9-11-24(12-10-23)25-13-15-27(30)16-14-25)32-20-18-29(21-28(32)33,26-7-4-3-5-8-26)17-6-19-31-36(2,34)35/h3-5,7-16,22,31H,6,17-21H2,1-2H3/t22-,29+/m0/s1
InChIKeyVEPGRTJDJTUPJZ-PZGXJGMVSA-N
MW508.66 g/mol
LogP5.44
Rot. Bonds9

About N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide

N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide (PubChem CID 67105212) has the molecular formula C29H33FN2O3S and a molecular weight of 508.66 g/mol. Its IUPAC name is N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide
PubChem CID67105212
Molecular FormulaC29H33FN2O3S
Molecular Weight508.66 g/mol
Exact Mass508.22
IUPAC NameN-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCNS(C)(=O)=O)(c2ccccc2)CC1=O
InChIInChI=1S/C29H33FN2O3S/c1-22(23-9-11-24(12-10-23)25-13-15-27(30)16-14-25)32-20-18-29(21-28(32)33,26-7-4-3-5-8-26)17-6-19-31-36(2,34)35/h3-5,7-16,22,31H,6,17-21H2,1-2H3/t22-,29+/m0/s1
InChIKeyVEPGRTJDJTUPJZ-PZGXJGMVSA-N
XLogP5.44
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide (CID 67105212) is N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide is C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@@](CCCNS(C)(=O)=O)(c2ccccc2)CC1=O.
What is the InChIKey of N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide?
The InChIKey is VEPGRTJDJTUPJZ-PZGXJGMVSA-N. The full InChI is InChI=1S/C29H33FN2O3S/c1-22(23-9-11-24(12-10-23)25-13-15-27(30)16-14-25)32-20-18-29(21-28(32)33,26-7-4-3-5-8-26)17-6-19-31-36(2,34)35/h3-5,7-16,22,31H,6,17-21H2,1-2H3/t22-,29+/m0/s1.
What are the key properties of N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide?
N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide has a molecular weight of 508.66 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R)-1-[(1S)-1-[4-(4-fluorophenyl)phenyl]ethyl]-2-oxo-4-phenylpiperidin-4-yl]propyl]methanesulfonamide is sourced from PubChem (CID 67105212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).