N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide

C34H45F3N6O2 — CID 87984086

About N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 87984086) has the molecular formula C34H45F3N6O2 and a molecular weight of 626.77 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 87984086
• Molecular Formula: C34H45F3N6O2
• Molecular Weight: 626.77 g/mol
• Exact Mass: 626.36
• IUPAC Name: N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: [H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(/C(N)=N/C)cc2)c2cccc(C(F)(F)F)c2)C2CCCCC2)CC1
• InChI: InChI=1S/C34H45F3N6O2/c1-22(38)43-17-15-24(16-18-43)21-41-33(45)30(25-7-4-3-5-8-25)42-32(44)29(27-9-6-10-28(20-27)34(35,36)37)19-23-11-13-26(14-12-23)31(39)40-2/h6,9-14,20,24-25,29-30,38H,3-5,7-8,15-19,21H2,1-2H3,(H2,39,40)(H,41,45)(H,42,44)/b38-22+/t29?,30-/m0/s1
• InChIKey: ZGPSBZMRJYBLMA-XSDPCXCDSA-N
• XLogP: 5.26
• TPSA: 123.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.77
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 87984086) is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide.

What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?

The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide is [H]/N=C(\C)N1CCC(CNC(=O)[C@@H](NC(=O)C(Cc2ccc(/C(N)=N/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-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?

The InChIKey is ZGPSBZMRJYBLMA-XSDPCXCDSA-N. The full InChI is InChI=1S/C34H45F3N6O2/c1-22(38)43-17-15-24(16-18-43)21-41-33(45)30(25-7-4-3-5-8-25)42-32(44)29(27-9-6-10-28(20-27)34(35,36)37)19-23-11-13-26(14-12-23)31(39)40-2/h6,9-14,20,24-25,29-30,38H,3-5,7-8,15-19,21H2,1-2H3,(H2,39,40)(H,41,45)(H,42,44)/b38-22+/t29?,30-/m0/s1.

What are the key properties of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 626.77 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 4 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-(N'-methylcarbamimidoyl)phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87984086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).