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

C29H36F6N8O — CID 146218145

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

(2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide (PubChem CID 146218145) has the molecular formula C29H36F6N8O and a molecular weight of 626.65 g/mol. Its IUPAC name is (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
• PubChem CID: 146218145
• Molecular Formula: C29H36F6N8O
• Molecular Weight: 626.65 g/mol
• Exact Mass: 626.29
• IUPAC Name: (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide
• SMILES: [H]/N=C(\N)N1CCC(C2CCN(c3cc(N4CC[C@H]4C(=O)NCCc4ccc(C(F)(F)F)cc4)nc(C(F)(F)F)n3)CC2)CC1
• InChI: InChI=1S/C29H36F6N8O/c30-28(31,32)21-3-1-18(2-4-21)5-11-38-25(44)22-10-16-43(22)24-17-23(39-26(40-24)29(33,34)35)41-12-6-19(7-13-41)20-8-14-42(15-9-20)27(36)37/h1-4,17,19-20,22H,5-16H2,(H3,36,37)(H,38,44)/t22-/m0/s1
• InChIKey: RKGUYGJVKIDYMC-QFIPXVFZSA-N
• XLogP: 4.27
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.65
LogP ≤ 5	4.27
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 (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide?

The IUPAC name of (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide (CID 146218145) is (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide is [H]/N=C(\N)N1CCC(C2CCN(c3cc(N4CC[C@H]4C(=O)NCCc4ccc(C(F)(F)F)cc4)nc(C(F)(F)F)n3)CC2)CC1.

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

The InChIKey is RKGUYGJVKIDYMC-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H36F6N8O/c30-28(31,32)21-3-1-18(2-4-21)5-11-38-25(44)22-10-16-43(22)24-17-23(39-26(40-24)29(33,34)35)41-12-6-19(7-13-41)20-8-14-42(15-9-20)27(36)37/h1-4,17,19-20,22H,5-16H2,(H3,36,37)(H,38,44)/t22-/m0/s1.

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

(2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide has a molecular weight of 626.65 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[4-(1-carbamimidoylpiperidin-4-yl)piperidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]azetidine-2-carboxamide is sourced from PubChem (CID 146218145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).