2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C32H29ClN6O2 — CID 129196883

About 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 129196883) has the molecular formula C32H29ClN6O2 and a molecular weight of 565.08 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• PubChem CID: 129196883
• Molecular Formula: C32H29ClN6O2
• Molecular Weight: 565.08 g/mol
• Exact Mass: 564.20
• IUPAC Name: 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• SMILES: Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@H](Cc4ccc(C#N)cc4)c4ncn[nH]4)c3)o2)cc1
• InChI: InChI=1S/C32H29ClN6O2/c1-20-3-9-24(10-4-20)21(2)35-18-26-12-14-30(41-26)25-11-13-28(33)27(16-25)32(40)38-29(31-36-19-37-39-31)15-22-5-7-23(17-34)8-6-22/h3-14,16,19,21,29,35H,15,18H2,1-2H3,(H,38,40)(H,36,37,39)/t21-,29-/m1/s1
• InChIKey: FNTSCRDQGYKRNE-ONOMSOESSA-N
• XLogP: 6.46
• TPSA: 119.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.08
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The IUPAC name of 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 129196883) is 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The canonical SMILES for 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is Cc1ccc([C@@H](C)NCc2ccc(-c3ccc(Cl)c(C(=O)N[C@H](Cc4ccc(C#N)cc4)c4ncn[nH]4)c3)o2)cc1.

What is the InChIKey of 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

The InChIKey is FNTSCRDQGYKRNE-ONOMSOESSA-N. The full InChI is InChI=1S/C32H29ClN6O2/c1-20-3-9-24(10-4-20)21(2)35-18-26-12-14-30(41-26)25-11-13-28(33)27(16-25)32(40)38-29(31-36-19-37-39-31)15-22-5-7-23(17-34)8-6-22/h3-14,16,19,21,29,35H,15,18H2,1-2H3,(H,38,40)(H,36,37,39)/t21-,29-/m1/s1.

What are the key properties of 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide?

2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 565.08 g/mol, XLogP of 6.46, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-2-(4-cyanophenyl)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 129196883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).