2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C42H41F3N6O3 — CID 66588062

About 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 66588062) has the molecular formula C42H41F3N6O3 and a molecular weight of 734.82 g/mol. Its IUPAC name is 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 66588062
• Molecular Formula: C42H41F3N6O3
• Molecular Weight: 734.82 g/mol
• Exact Mass: 734.32
• IUPAC Name: 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: CC(N)(CCc1ccccn1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C42H41F3N6O3/c1-41(46,18-16-33-13-3-4-19-47-33)38(52)29-10-8-11-30(24-29)40(54)50-36-15-14-34(51-21-5-2-6-22-51)26-35(36)37-25-31(17-20-48-37)39(53)49-27-28-9-7-12-32(23-28)42(43,44)45/h3-4,7-15,17,19-20,23-26H,2,5-6,16,18,21-22,27,46H2,1H3,(H,49,53)(H,50,54)
• InChIKey: HAHXLUSHTHIYIF-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 130.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.82
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 66588062) is 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CC(N)(CCc1ccccn1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is HAHXLUSHTHIYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F3N6O3/c1-41(46,18-16-33-13-3-4-19-47-33)38(52)29-10-8-11-30(24-29)40(54)50-36-15-14-34(51-21-5-2-6-22-51)26-35(36)37-25-31(17-20-48-37)39(53)49-27-28-9-7-12-32(23-28)42(43,44)45/h3-4,7-15,17,19-20,23-26H,2,5-6,16,18,21-22,27,46H2,1H3,(H,49,53)(H,50,54).

What are the key properties of 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 734.82 g/mol, XLogP of 7.87, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-(2-amino-2-methyl-4-pyridin-2-ylbutanoyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 66588062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).