(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride

C27H33ClF3N3O2 — CID 70239987

IUPAC(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride
SMILESC[C@@H]1CC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C27H32F3N3O2.ClH/c1-18-15-25(21-5-8-23(29)24(30)17-21)33(26(34)16-18)27(35)31-11-2-12-32-13-9-20(10-14-32)19-3-6-22(28)7-4-19;/h3-8,17-18,20,25H,2,9-16H2,1H3,(H,31,35);1H/t18-,25-;/m0./s1
InChIKeySAEIDAYSVJUCRV-WYCLLJLCSA-N
MW524.03 g/mol
LogP5.80
Rot. Bonds6

About (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride

(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride (PubChem CID 70239987) has the molecular formula C27H33ClF3N3O2 and a molecular weight of 524.03 g/mol. Its IUPAC name is (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride
PubChem CID70239987
Molecular FormulaC27H33ClF3N3O2
Molecular Weight524.03 g/mol
Exact Mass523.22
IUPAC Name(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride
SMILESC[C@@H]1CC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)C1.Cl
InChIInChI=1S/C27H32F3N3O2.ClH/c1-18-15-25(21-5-8-23(29)24(30)17-21)33(26(34)16-18)27(35)31-11-2-12-32-13-9-20(10-14-32)19-3-6-22(28)7-4-19;/h3-8,17-18,20,25H,2,9-16H2,1H3,(H,31,35);1H/t18-,25-;/m0./s1
InChIKeySAEIDAYSVJUCRV-WYCLLJLCSA-N
XLogP5.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.03
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride 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 (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride?
The IUPAC name of (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride (CID 70239987) is (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride.
What is the SMILES notation for (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride?
The canonical SMILES for (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride is C[C@@H]1CC(=O)N(C(=O)NCCCN2CCC(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)C1.Cl.
What is the InChIKey of (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride?
The InChIKey is SAEIDAYSVJUCRV-WYCLLJLCSA-N. The full InChI is InChI=1S/C27H32F3N3O2.ClH/c1-18-15-25(21-5-8-23(29)24(30)17-21)33(26(34)16-18)27(35)31-11-2-12-32-13-9-20(10-14-32)19-3-6-22(28)7-4-19;/h3-8,17-18,20,25H,2,9-16H2,1H3,(H,31,35);1H/t18-,25-;/m0./s1.
What are the key properties of (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride?
(2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride has a molecular weight of 524.03 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-4-methyl-6-oxopiperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 70239987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).