3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide

C40H49ClN8O3 — CID 123280884

About 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide

3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 123280884) has the molecular formula C40H49ClN8O3 and a molecular weight of 725.34 g/mol. Its IUPAC name is 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

• Compound Name: 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
• PubChem CID: 123280884
• Molecular Formula: C40H49ClN8O3
• Molecular Weight: 725.34 g/mol
• Exact Mass: 724.36
• IUPAC Name: 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
• SMILES: CC(C)N1CCC(NC(=O)c2cccc(-c3cccc(CC(NC(=O)C4CCC(CN)CC4)C(=O)Nc4ccc(-c5n[nH]c(Cl)n5)cc4)c3)c2)CC1
• InChI: InChI=1S/C40H49ClN8O3/c1-25(2)49-19-17-34(18-20-49)43-38(51)32-8-4-7-31(23-32)30-6-3-5-27(21-30)22-35(45-37(50)29-11-9-26(24-42)10-12-29)39(52)44-33-15-13-28(14-16-33)36-46-40(41)48-47-36/h3-8,13-16,21,23,25-26,29,34-35H,9-12,17-20,22,24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,50)(H,46,47,48)
• InChIKey: NMGIKPVAKCHPJZ-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 158.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.34
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?

The IUPAC name of 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 123280884) is 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide.

What is the SMILES notation for 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?

The canonical SMILES for 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide is CC(C)N1CCC(NC(=O)c2cccc(-c3cccc(CC(NC(=O)C4CCC(CN)CC4)C(=O)Nc4ccc(-c5n[nH]c(Cl)n5)cc4)c3)c2)CC1.

What is the InChIKey of 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?

The InChIKey is NMGIKPVAKCHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN8O3/c1-25(2)49-19-17-34(18-20-49)43-38(51)32-8-4-7-31(23-32)30-6-3-5-27(21-30)22-35(45-37(50)29-11-9-26(24-42)10-12-29)39(52)44-33-15-13-28(14-16-33)36-46-40(41)48-47-36/h3-8,13-16,21,23,25-26,29,34-35H,9-12,17-20,22,24,42H2,1-2H3,(H,43,51)(H,44,52)(H,45,50)(H,46,47,48).

What are the key properties of 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?

3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 725.34 g/mol, XLogP of 5.83, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(5-chloro-1H-1,2,4-triazol-3-yl)anilino]-3-oxopropyl]phenyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 123280884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).