(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

C20H22ClN7O — CID 97428720

About (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide

(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (PubChem CID 97428720) has the molecular formula C20H22ClN7O and a molecular weight of 411.90 g/mol. Its IUPAC name is (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• PubChem CID: 97428720
• Molecular Formula: C20H22ClN7O
• Molecular Weight: 411.90 g/mol
• Exact Mass: 411.16
• IUPAC Name: (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
• SMILES: O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1
• InChI: InChI=1S/C20H22ClN7O/c21-17-5-3-15(4-6-17)7-8-23-20(29)16-2-1-9-27(11-16)18-10-19(25-13-24-18)28-14-22-12-26-28/h3-6,10,12-14,16H,1-2,7-9,11H2,(H,23,29)/t16-/m0/s1
• InChIKey: WEEUVXVGIBQDJQ-INIZCTEOSA-N
• XLogP: 2.29
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.90
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide (CID 97428720) is (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is O=C(NCCc1ccc(Cl)cc1)[C@H]1CCCN(c2cc(-n3cncn3)ncn2)C1.

What is the InChIKey of (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

The InChIKey is WEEUVXVGIBQDJQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22ClN7O/c21-17-5-3-15(4-6-17)7-8-23-20(29)16-2-1-9-27(11-16)18-10-19(25-13-24-18)28-14-22-12-26-28/h3-6,10,12-14,16H,1-2,7-9,11H2,(H,23,29)/t16-/m0/s1.

What are the key properties of (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide?

(3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide has a molecular weight of 411.90 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[2-(4-chlorophenyl)ethyl]-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide is sourced from PubChem (CID 97428720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).