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

C37H51F3N6O3 — CID 159736562

IUPACN-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILES[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
InChIInChI=1S/C37H51F3N6O3/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/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)/b41-24+/t31?,32-/m0/s1
InChIKeyMLKHIBLDGUPORJ-IHULSMIASA-N
MW684.85 g/mol
LogP6.36
Rot. Bonds11

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

N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 159736562) has the molecular formula C37H51F3N6O3 and a molecular weight of 684.85 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID159736562
Molecular FormulaC37H51F3N6O3
Molecular Weight684.85 g/mol
Exact Mass684.40
IUPAC NameN-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILES[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
InChIInChI=1S/C37H51F3N6O3/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/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)/b41-24+/t31?,32-/m0/s1
InChIKeyMLKHIBLDGUPORJ-IHULSMIASA-N
XLogP6.36
TPSA132.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.85
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 159736562) is N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]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-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide is [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-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MLKHIBLDGUPORJ-IHULSMIASA-N. The full InChI is InChI=1S/C37H51F3N6O3/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/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)/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-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide?
N-[(1S)-1-cyclohexyl-2-[(1-ethanimidoylpiperidin-4-yl)methylamino]-2-oxoethyl]-3-[4-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 684.85 g/mol, XLogP of 6.36, 11 rotatable bonds, 4 hydrogen bond donors, and 5 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-[(E)-N'-[(2-methylpropan-2-yl)oxy]carbamimidoyl]phenyl]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 159736562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).