(3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide

C23H27ClF3N5O2 — CID 123426883

About (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide

(3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 123426883) has the molecular formula C23H27ClF3N5O2 and a molecular weight of 497.95 g/mol. Its IUPAC name is (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide
• PubChem CID: 123426883
• Molecular Formula: C23H27ClF3N5O2
• Molecular Weight: 497.95 g/mol
• Exact Mass: 497.18
• IUPAC Name: (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide
• SMILES: O=C(Nc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@H]1CC[C@H](C(F)(F)F)NC1
• InChI: InChI=1S/C23H27ClF3N5O2/c24-17-13-30-21(32-22(33)15-4-5-19(28-12-15)23(25,26)27)10-16(17)18-2-1-3-20(31-18)29-11-14-6-8-34-9-7-14/h1-3,10,13-15,19,28H,4-9,11-12H2,(H,29,31)(H,30,32,33)/t15-,19+/m0/s1
• InChIKey: DZHRZLRARZNBJB-HNAYVOBHSA-N
• XLogP: 4.50
• TPSA: 88.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.95
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide?

The IUPAC name of (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 123426883) is (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide.

What is the SMILES notation for (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide?

The canonical SMILES for (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide is O=C(Nc1cc(-c2cccc(NCC3CCOCC3)n2)c(Cl)cn1)[C@H]1CC[C@H](C(F)(F)F)NC1.

What is the InChIKey of (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide?

The InChIKey is DZHRZLRARZNBJB-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H27ClF3N5O2/c24-17-13-30-21(32-22(33)15-4-5-19(28-12-15)23(25,26)27)10-16(17)18-2-1-3-20(31-18)29-11-14-6-8-34-9-7-14/h1-3,10,13-15,19,28H,4-9,11-12H2,(H,29,31)(H,30,32,33)/t15-,19+/m0/s1.

What are the key properties of (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide?

(3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 497.95 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-N-[5-chloro-4-[6-(oxan-4-ylmethylamino)-2-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 123426883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).