1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene

C44H59ClF2N4O3 — CID 142031597

About 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene

1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene (PubChem CID 142031597) has the molecular formula C44H59ClF2N4O3 and a molecular weight of 765.43 g/mol. Its IUPAC name is 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene.

Molecular Properties

• Compound Name: 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene
• PubChem CID: 142031597
• Molecular Formula: C44H59ClF2N4O3
• Molecular Weight: 765.43 g/mol
• Exact Mass: 764.42
• IUPAC Name: 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene
• SMILES: C=C/C=C\C(C)=C(C)C.CC(C)NC(=O)C1(C2CCC(F)(F)CC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
• InChI: InChI=1S/C35H45ClF2N4O3.C9H14/c1-23(2)40-33(45)34(26-11-14-35(37,38)15-12-26)16-19-42(20-17-34)32(44)30(21-24-7-9-27(36)10-8-24)41-31(43)22-29-28-6-4-3-5-25(28)13-18-39-29;1-5-6-7-9(4)8(2)3/h3-10,23,26,29-30,39H,11-22H2,1-2H3,(H,40,45)(H,41,43);5-7H,1H2,2-4H3/b;7-6-/t29?,30-;/m1./s1
• InChIKey: JICVVKYGECPLQH-PFPLLIDRSA-N
• XLogP: 8.69
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.43
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene?

The IUPAC name of 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene (CID 142031597) is 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene.

What is the SMILES notation for 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene?

The canonical SMILES for 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene is C=C/C=C\C(C)=C(C)C.CC(C)NC(=O)C1(C2CCC(F)(F)CC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1.

What is the InChIKey of 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene?

The InChIKey is JICVVKYGECPLQH-PFPLLIDRSA-N. The full InChI is InChI=1S/C35H45ClF2N4O3.C9H14/c1-23(2)40-33(45)34(26-11-14-35(37,38)15-12-26)16-19-42(20-17-34)32(44)30(21-24-7-9-27(36)10-8-24)41-31(43)22-29-28-6-4-3-5-25(28)13-18-39-29;1-5-6-7-9(4)8(2)3/h3-10,23,26,29-30,39H,11-22H2,1-2H3,(H,40,45)(H,41,43);5-7H,1H2,2-4H3/b;7-6-/t29?,30-;/m1./s1.

What are the key properties of 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene?

1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene has a molecular weight of 765.43 g/mol, XLogP of 8.69, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(4,4-difluorocyclohexyl)-N-propan-2-ylpiperidine-4-carboxamide;(3Z)-5,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 142031597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).