1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide

C32H42F6N8O — CID 146217906

About 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide

1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide (PubChem CID 146217906) has the molecular formula C32H42F6N8O and a molecular weight of 668.73 g/mol. Its IUPAC name is 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
• PubChem CID: 146217906
• Molecular Formula: C32H42F6N8O
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.34
• IUPAC Name: 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
• SMILES: [H]/N=C(\N)N1CCC(CCCC2CCN(c3cc(N4CCC4C(=O)NCCc4ccc(C(F)(F)F)cc4)nc(C(F)(F)F)n3)CC2)CC1
• InChI: InChI=1S/C32H42F6N8O/c33-31(34,35)24-6-4-23(5-7-24)8-14-41-28(47)25-13-19-46(25)27-20-26(42-29(43-27)32(36,37)38)44-15-9-21(10-16-44)2-1-3-22-11-17-45(18-12-22)30(39)40/h4-7,20-22,25H,1-3,8-19H2,(H3,39,40)(H,41,47)
• InChIKey: OCXXDJNKTATIFS-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?

The IUPAC name of 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide (CID 146217906) is 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide.

What is the SMILES notation for 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?

The canonical SMILES for 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide is [H]/N=C(\N)N1CCC(CCCC2CCN(c3cc(N4CCC4C(=O)NCCc4ccc(C(F)(F)F)cc4)nc(C(F)(F)F)n3)CC2)CC1.

What is the InChIKey of 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?

The InChIKey is OCXXDJNKTATIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F6N8O/c33-31(34,35)24-6-4-23(5-7-24)8-14-41-28(47)25-13-19-46(25)27-20-26(42-29(43-27)32(36,37)38)44-15-9-21(10-16-44)2-1-3-22-11-17-45(18-12-22)30(39)40/h4-7,20-22,25H,1-3,8-19H2,(H3,39,40)(H,41,47).

What are the key properties of 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?

1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide has a molecular weight of 668.73 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[3-(1-carbamimidoylpiperidin-4-yl)propyl]piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 146217906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).