3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

C34H43F6N7O4 — CID 87983419

About 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87983419) has the molecular formula C34H43F6N7O4 and a molecular weight of 727.75 g/mol. Its IUPAC name is 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87983419
• Molecular Formula: C34H43F6N7O4
• Molecular Weight: 727.75 g/mol
• Exact Mass: 727.33
• IUPAC Name: 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2ccccc2C(F)(F)F)cc1
• InChI: InChI=1S/C32H42F3N7O2.C2HF3O2/c33-32(34,35)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;3-2(4,5)1(6)7/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);(H,6,7)/t25?,27-;/m0./s1
• InChIKey: IGLLZORHSSTPOS-GBNJRYLWSA-N
• XLogP: 4.74
• TPSA: 198.48 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.75
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	7
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-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 87983419) is 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(C(=O)N[C@H](C(=O)NCC2CCN(/C(N)=N/[H])CC2)C2CCCCC2)c2ccccc2C(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-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is IGLLZORHSSTPOS-GBNJRYLWSA-N. The full InChI is InChI=1S/C32H42F3N7O2.C2HF3O2/c33-32(34,35)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;3-2(4,5)1(6)7/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);(H,6,7)/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-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

3-(4-carbamimidoylphenyl)-N-[(1S)-2-[(1-carbamimidoylpiperidin-4-yl)methylamino]-1-cyclohexyl-2-oxoethyl]-2-[2-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 727.75 g/mol, XLogP of 4.74, 10 rotatable bonds, 7 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-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87983419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).