N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide

C35H44F6N6O2 — CID 87983778

IUPACN-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(CC(CN(C(=O)C(F)(F)F)C(C(=O)NCC2CCN(/C(C)=N/[H])CC2)C2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C35H44F6N6O2/c1-22(42)46-16-14-24(15-17-46)20-45-32(48)30(25-6-3-2-4-7-25)47(33(49)35(39,40)41)21-28(18-23-10-12-26(13-11-23)31(43)44)27-8-5-9-29(19-27)34(36,37)38/h5,8-13,19,24-25,28,30,42H,2-4,6-7,14-18,20-21H2,1H3,(H3,43,44)(H,45,48)/b42-22+
InChIKeyOPHXKLKSLQUMCJ-KZUBHAMTSA-N
MW694.77 g/mol
LogP6.48
Rot. Bonds11

About N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 87983778) has the molecular formula C35H44F6N6O2 and a molecular weight of 694.77 g/mol. Its IUPAC name is N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
PubChem CID87983778
Molecular FormulaC35H44F6N6O2
Molecular Weight694.77 g/mol
Exact Mass694.34
IUPAC NameN-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1ccc(CC(CN(C(=O)C(F)(F)F)C(C(=O)NCC2CCN(/C(C)=N/[H])CC2)C2CCCCC2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C35H44F6N6O2/c1-22(42)46-16-14-24(15-17-46)20-45-32(48)30(25-6-3-2-4-7-25)47(33(49)35(39,40)41)21-28(18-23-10-12-26(13-11-23)31(43)44)27-8-5-9-29(19-27)34(36,37)38/h5,8-13,19,24-25,28,30,42H,2-4,6-7,14-18,20-21H2,1H3,(H3,43,44)(H,45,48)/b42-22+
InChIKeyOPHXKLKSLQUMCJ-KZUBHAMTSA-N
XLogP6.48
TPSA126.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.77
LogP ≤ 56.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 87983778) is N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1ccc(CC(CN(C(=O)C(F)(F)F)C(C(=O)NCC2CCN(/C(C)=N/[H])CC2)C2CCCCC2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
The InChIKey is OPHXKLKSLQUMCJ-KZUBHAMTSA-N. The full InChI is InChI=1S/C35H44F6N6O2/c1-22(42)46-16-14-24(15-17-46)20-45-32(48)30(25-6-3-2-4-7-25)47(33(49)35(39,40)41)21-28(18-23-10-12-26(13-11-23)31(43)44)27-8-5-9-29(19-27)34(36,37)38/h5,8-13,19,24-25,28,30,42H,2-4,6-7,14-18,20-21H2,1H3,(H3,43,44)(H,45,48)/b42-22+.
What are the key properties of N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide?
N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 694.77 g/mol, XLogP of 6.48, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-carbamimidoylphenyl)-2-[3-(trifluoromethyl)phenyl]propyl]-N-[1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87983778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).