(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide

C26H34F4N6O — CID 162370276

About (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide

(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide (PubChem CID 162370276) has the molecular formula C26H34F4N6O and a molecular weight of 522.59 g/mol. Its IUPAC name is (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
• PubChem CID: 162370276
• Molecular Formula: C26H34F4N6O
• Molecular Weight: 522.59 g/mol
• Exact Mass: 522.27
• IUPAC Name: (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
• SMILES: C[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2F)CC1
• InChI: InChI=1S/C26H34F4N6O/c1-18-15-35(22-13-32-24(33-14-22)26(28,29)30)16-19(2)36(18)25(37)31-10-7-20-8-11-34(12-9-20)17-21-5-3-4-6-23(21)27/h3-6,13-14,18-20H,7-12,15-17H2,1-2H3,(H,31,37)/t18-,19+
• InChIKey: BLEJZNUIRQEWNQ-KDURUIRLSA-N
• XLogP: 4.55
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?

The IUPAC name of (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide (CID 162370276) is (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide.

What is the SMILES notation for (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?

The canonical SMILES for (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide is C[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1C(=O)NCCC1CCN(Cc2ccccc2F)CC1.

What is the InChIKey of (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?

The InChIKey is BLEJZNUIRQEWNQ-KDURUIRLSA-N. The full InChI is InChI=1S/C26H34F4N6O/c1-18-15-35(22-13-32-24(33-14-22)26(28,29)30)16-19(2)36(18)25(37)31-10-7-20-8-11-34(12-9-20)17-21-5-3-4-6-23(21)27/h3-6,13-14,18-20H,7-12,15-17H2,1-2H3,(H,31,37)/t18-,19+.

What are the key properties of (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide?

(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162370276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).