2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

C39H45ClN4O2 — CID 159111765

About 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide

2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (PubChem CID 159111765) has the molecular formula C39H45ClN4O2 and a molecular weight of 637.27 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• PubChem CID: 159111765
• Molecular Formula: C39H45ClN4O2
• Molecular Weight: 637.27 g/mol
• Exact Mass: 636.32
• IUPAC Name: 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide
• SMILES: CCN1CCC(CC[C@@H](Cc2ccc(C#N)cc2)NC(=O)c2cc(-c3ccc(CN[C@H](C)c4ccc(C)cc4)o3)ccc2Cl)CC1
• InChI: InChI=1S/C39H45ClN4O2/c1-4-44-21-19-29(20-22-44)11-15-34(23-30-7-9-31(25-41)10-8-30)43-39(45)36-24-33(14-17-37(36)40)38-18-16-35(46-38)26-42-28(3)32-12-5-27(2)6-13-32/h5-10,12-14,16-18,24,28-29,34,42H,4,11,15,19-23,26H2,1-3H3,(H,43,45)/t28-,34+/m1/s1
• InChIKey: KEOZFOAREODTAO-MYVCOICNSA-N
• XLogP: 8.48
• TPSA: 81.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.27
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide (CID 159111765) is 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is CCN1CCC(CC[C@@H](Cc2ccc(C#N)cc2)NC(=O)c2cc(-c3ccc(CN[C@H](C)c4ccc(C)cc4)o3)ccc2Cl)CC1.

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

The InChIKey is KEOZFOAREODTAO-MYVCOICNSA-N. The full InChI is InChI=1S/C39H45ClN4O2/c1-4-44-21-19-29(20-22-44)11-15-34(23-30-7-9-31(25-41)10-8-30)43-39(45)36-24-33(14-17-37(36)40)38-18-16-35(46-38)26-42-28(3)32-12-5-27(2)6-13-32/h5-10,12-14,16-18,24,28-29,34,42H,4,11,15,19-23,26H2,1-3H3,(H,43,45)/t28-,34+/m1/s1.

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

2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide has a molecular weight of 637.27 g/mol, XLogP of 8.48, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-1-(4-cyanophenyl)-4-(1-ethylpiperidin-4-yl)butan-2-yl]-5-[5-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]furan-2-yl]benzamide is sourced from PubChem (CID 159111765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).