(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide

C33H31F8N3O3 — CID 166907751

About (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide

(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 166907751) has the molecular formula C33H31F8N3O3 and a molecular weight of 669.61 g/mol. Its IUPAC name is (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
• PubChem CID: 166907751
• Molecular Formula: C33H31F8N3O3
• Molecular Weight: 669.61 g/mol
• Exact Mass: 669.22
• IUPAC Name: (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide
• SMILES: O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1C[C@@H](C(F)(F)F)CN(C(=O)c2c(F)cccc2F)C1c1ccc(NC2CCCC2)cc1
• InChI: InChI=1S/C33H31F8N3O3/c34-26-6-3-7-27(35)28(26)31(47)44-16-20(32(36,37)38)14-24(29(44)18-8-11-22(12-9-18)42-21-4-1-2-5-21)30(46)43-23-13-10-19(17-45)25(15-23)33(39,40)41/h3,6-13,15,20-21,24,29,42,45H,1-2,4-5,14,16-17H2,(H,43,46)/t20-,24+,29?/m1/s1
• InChIKey: JEKRWTYVAMZOEQ-SXSJHBJDSA-N
• XLogP: 7.85
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.61
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide?

The IUPAC name of (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide (CID 166907751) is (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide is O=C(Nc1ccc(CO)c(C(F)(F)F)c1)[C@H]1C[C@@H](C(F)(F)F)CN(C(=O)c2c(F)cccc2F)C1c1ccc(NC2CCCC2)cc1.

What is the InChIKey of (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide?

The InChIKey is JEKRWTYVAMZOEQ-SXSJHBJDSA-N. The full InChI is InChI=1S/C33H31F8N3O3/c34-26-6-3-7-27(35)28(26)31(47)44-16-20(32(36,37)38)14-24(29(44)18-8-11-22(12-9-18)42-21-4-1-2-5-21)30(46)43-23-13-10-19(17-45)25(15-23)33(39,40)41/h3,6-13,15,20-21,24,29,42,45H,1-2,4-5,14,16-17H2,(H,43,46)/t20-,24+,29?/m1/s1.

What are the key properties of (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide?

(3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 669.61 g/mol, XLogP of 7.85, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-difluorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 166907751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).