(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

C33H35F4N3O2 — CID 138609002

About (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (PubChem CID 138609002) has the molecular formula C33H35F4N3O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• PubChem CID: 138609002
• Molecular Formula: C33H35F4N3O2
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.28
• IUPAC Name: (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
• SMILES: [2H]c1cc(C)c(C(F)(F)F)c([2H])c1NC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2F)[C@H]1c1ccc(NC2CCCC2)cc1
• InChI: InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1/i15D,19D
• InChIKey: PUKBOVABABRILL-NWFSTQSVSA-N
• XLogP: 8.05
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The IUPAC name of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide (CID 138609002) is (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide.

What is the SMILES notation for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The canonical SMILES for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is [2H]c1cc(C)c(C(F)(F)F)c([2H])c1NC(=O)[C@H]1CCCN(C(=O)c2c(C)cccc2F)[C@H]1c1ccc(NC2CCCC2)cc1.

What is the InChIKey of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

The InChIKey is PUKBOVABABRILL-NWFSTQSVSA-N. The full InChI is InChI=1S/C33H35F4N3O2/c1-20-12-15-25(19-27(20)33(35,36)37)39-31(41)26-10-6-18-40(32(42)29-21(2)7-5-11-28(29)34)30(26)22-13-16-24(17-14-22)38-23-8-3-4-9-23/h5,7,11-17,19,23,26,30,38H,3-4,6,8-10,18H2,1-2H3,(H,39,41)/t26-,30-/m0/s1/i15D,19D.

What are the key properties of (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide?

(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide has a molecular weight of 583.67 g/mol, XLogP of 8.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[2,6-dideuterio-4-methyl-3-(trifluoromethyl)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide is sourced from PubChem (CID 138609002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).