6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide

C32H34ClN3O3 — CID 129197075

About 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide

6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 129197075) has the molecular formula C32H34ClN3O3 and a molecular weight of 544.10 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide
• PubChem CID: 129197075
• Molecular Formula: C32H34ClN3O3
• Molecular Weight: 544.10 g/mol
• Exact Mass: 543.23
• IUPAC Name: 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide
• SMILES: Cc1ccc([C@@H](C)NCc2ccc(C3=CCC(Cl)C(C(=O)N[C@@H](CCO)Cc4ccc(C#N)cc4)=C3)o2)cc1
• InChI: InChI=1S/C32H34ClN3O3/c1-21-3-9-25(10-4-21)22(2)35-20-28-12-14-31(39-28)26-11-13-30(33)29(18-26)32(38)36-27(15-16-37)17-23-5-7-24(19-34)8-6-23/h3-12,14,18,22,27,30,35,37H,13,15-17,20H2,1-2H3,(H,36,38)/t22-,27+,30?/m1/s1
• InChIKey: GKOTWUGYOGDLIE-LEMVJEMCSA-N
• XLogP: 5.74
• TPSA: 98.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.10
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide?

The IUPAC name of 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide (CID 129197075) is 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide.

What is the SMILES notation for 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide?

The canonical SMILES for 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide is Cc1ccc([C@@H](C)NCc2ccc(C3=CCC(Cl)C(C(=O)N[C@@H](CCO)Cc4ccc(C#N)cc4)=C3)o2)cc1.

What is the InChIKey of 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide?

The InChIKey is GKOTWUGYOGDLIE-LEMVJEMCSA-N. The full InChI is InChI=1S/C32H34ClN3O3/c1-21-3-9-25(10-4-21)22(2)35-20-28-12-14-31(39-28)26-11-13-30(33)29(18-26)32(38)36-27(15-16-37)17-23-5-7-24(19-34)8-6-23/h3-12,14,18,22,27,30,35,37H,13,15-17,20H2,1-2H3,(H,36,38)/t22-,27+,30?/m1/s1.

What are the key properties of 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide?

6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 544.10 g/mol, XLogP of 5.74, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(2R)-1-(4-cyanophenyl)-4-hydroxybutan-2-yl]-3-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 129197075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).