N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

C21H21F6N3O — CID 26313473

About N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide

N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (PubChem CID 26313473) has the molecular formula C21H21F6N3O and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 26313473
• Molecular Formula: C21H21F6N3O
• Molecular Weight: 445.41 g/mol
• Exact Mass: 445.16
• IUPAC Name: N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
• SMILES: C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C21H21F6N3O/c1-13(15-3-2-4-16(11-15)20(22,23)24)29-19(31)14-7-9-30(10-8-14)18-6-5-17(12-28-18)21(25,26)27/h2-6,11-14H,7-10H2,1H3,(H,29,31)/t13-/m0/s1
• InChIKey: YAJSIFOSQLROTL-ZDUSSCGKSA-N
• XLogP: 5.21
• TPSA: 45.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.41
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide (CID 26313473) is N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is C[C@H](NC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?

The InChIKey is YAJSIFOSQLROTL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21F6N3O/c1-13(15-3-2-4-16(11-15)20(22,23)24)29-19(31)14-7-9-30(10-8-14)18-6-5-17(12-28-18)21(25,26)27/h2-6,11-14H,7-10H2,1H3,(H,29,31)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide?

N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide has a molecular weight of 445.41 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 26313473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).