N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

C34H42N6O2 — CID 58367032

About N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide

N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (PubChem CID 58367032) has the molecular formula C34H42N6O2 and a molecular weight of 566.75 g/mol. Its IUPAC name is N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• PubChem CID: 58367032
• Molecular Formula: C34H42N6O2
• Molecular Weight: 566.75 g/mol
• Exact Mass: 566.34
• IUPAC Name: N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide
• SMILES: COc1c(CCC2CCN(C)CC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1
• InChI: InChI=1S/C34H42N6O2/c1-23-9-11-26(19-31(23)40-22-30(37-38-40)27-8-7-15-35-21-27)33(41)36-29-20-28(34(2,3)4)18-25(32(29)42-6)12-10-24-13-16-39(5)17-14-24/h7-9,11,15,18-22,24H,10,12-14,16-17H2,1-6H3,(H,36,41)
• InChIKey: FNSKYGCTTYFHIA-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.75
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The IUPAC name of N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide (CID 58367032) is N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide.

What is the SMILES notation for N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The canonical SMILES for N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is COc1c(CCC2CCN(C)CC2)cc(C(C)(C)C)cc1NC(=O)c1ccc(C)c(-n2cc(-c3cccnc3)nn2)c1.

What is the InChIKey of N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

The InChIKey is FNSKYGCTTYFHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O2/c1-23-9-11-26(19-31(23)40-22-30(37-38-40)27-8-7-15-35-21-27)33(41)36-29-20-28(34(2,3)4)18-25(32(29)42-6)12-10-24-13-16-39(5)17-14-24/h7-9,11,15,18-22,24H,10,12-14,16-17H2,1-6H3,(H,36,41).

What are the key properties of N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide?

N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide has a molecular weight of 566.75 g/mol, XLogP of 6.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-2-methoxy-3-[2-(1-methylpiperidin-4-yl)ethyl]phenyl]-4-methyl-3-(4-pyridin-3-yltriazol-1-yl)benzamide is sourced from PubChem (CID 58367032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).