3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide

C32H42F3N7O3 — CID 87983576

About 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide

3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide (PubChem CID 87983576) has the molecular formula C32H42F3N7O3 and a molecular weight of 629.73 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide
• PubChem CID: 87983576
• Molecular Formula: C32H42F3N7O3
• Molecular Weight: 629.73 g/mol
• Exact Mass: 629.33
• IUPAC Name: 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide
• SMILES: [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2ccccc2OC(F)(F)F)cc1
• InChI: InChI=1S/C32H42F3N7O3/c33-32(34,35)45-26-9-5-4-8-24(26)25(18-20-10-12-23(13-11-20)28(36)37)29(43)41-27(22-6-2-1-3-7-22)30(44)40-19-21-14-16-42(17-15-21)31(38)39/h4-5,8-13,21-22,25,27H,1-3,6-7,14-19H2,(H3,36,37)(H3,38,39)(H,40,44)(H,41,43)/t25?,27-/m0/s1
• InChIKey: UJQLCXFGKJIFII-GPNIZQGCSA-N
• XLogP: 3.98
• TPSA: 170.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.73
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

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 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide?

The IUPAC name of 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide (CID 87983576) is 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide.

What is the SMILES notation for 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide?

The canonical SMILES for 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide is [H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2ccccc2OC(F)(F)F)cc1.

What is the InChIKey of 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide?

The InChIKey is UJQLCXFGKJIFII-GPNIZQGCSA-N. The full InChI is InChI=1S/C32H42F3N7O3/c33-32(34,35)45-26-9-5-4-8-24(26)25(18-20-10-12-23(13-11-20)28(36)37)29(43)41-27(22-6-2-1-3-7-22)30(44)40-19-21-14-16-42(17-15-21)31(38)39/h4-5,8-13,21-22,25,27H,1-3,6-7,14-19H2,(H3,36,37)(H3,38,39)(H,40,44)(H,41,43)/t25?,27-/m0/s1.

What are the key properties of 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide?

3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 629.73 g/mol, XLogP of 3.98, 11 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 87983576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).