N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

C39H52F6N6O5 — CID 87983724

About N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 87983724) has the molecular formula C39H52F6N6O5 and a molecular weight of 798.87 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
• PubChem CID: 87983724
• Molecular Formula: C39H52F6N6O5
• Molecular Weight: 798.87 g/mol
• Exact Mass: 798.39
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.[H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(/C(N)=N/OC(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1
• InChI: InChI=1S/C37H51F3N6O3.C2HF3O2/c1-24(41)46-19-17-26(18-20-46)23-43-35(48)32(27-9-6-5-7-10-27)44-34(47)31(29-11-8-12-30(22-29)37(38,39)40)21-25-13-15-28(16-14-25)33(42)45-49-36(2,3)4;3-2(4,5)1(6)7/h8,11-16,22,26-27,31-32,41H,5-7,9-10,17-21,23H2,1-4H3,(H2,42,45)(H,43,48)(H,44,47);(H,6,7)/b41-24+;/t31?,32-;/m0./s1
• InChIKey: NBXKPHBAZULBBP-DVOUGQNESA-N
• XLogP: 6.99
• TPSA: 170.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.87
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid (CID 87983724) is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(/C(N)=N/OC(C)(C)C)cc2)c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1.

What is the InChIKey of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

The InChIKey is NBXKPHBAZULBBP-DVOUGQNESA-N. The full InChI is InChI=1S/C37H51F3N6O3.C2HF3O2/c1-24(41)46-19-17-26(18-20-46)23-43-35(48)32(27-9-6-5-7-10-27)44-34(47)31(29-11-8-12-30(22-29)37(38,39)40)21-25-13-15-28(16-14-25)33(42)45-49-36(2,3)4;3-2(4,5)1(6)7/h8,11-16,22,26-27,31-32,41H,5-7,9-10,17-21,23H2,1-4H3,(H2,42,45)(H,43,48)(H,44,47);(H,6,7)/b41-24+;/t31?,32-;/m0./s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid?

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 798.87 g/mol, XLogP of 6.99, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(Z)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87983724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).