N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide

C31H33BrF3N5O — CID 66592898

About N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide

N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide (PubChem CID 66592898) has the molecular formula C31H33BrF3N5O and a molecular weight of 628.54 g/mol. Its IUPAC name is N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide.

Molecular Properties

• Compound Name: N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
• PubChem CID: 66592898
• Molecular Formula: C31H33BrF3N5O
• Molecular Weight: 628.54 g/mol
• Exact Mass: 627.18
• IUPAC Name: N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide
• SMILES: CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(Br)c1)N(CCC(N)CF)C(=O)c1ccccc1
• InChI: InChI=1S/C31H33BrF3N5O/c1-31(2,3)27(39(15-14-24(36)18-33)30(41)21-9-5-4-6-10-21)29-37-28(25-17-23(34)12-13-26(25)35)38-40(29)19-20-8-7-11-22(32)16-20/h4-13,16-17,24,27H,14-15,18-19,36H2,1-3H3/t24?,27-/m0/s1
• InChIKey: QLKNLSVSOGSBQT-WKDCXCOVSA-N
• XLogP: 6.95
• TPSA: 77.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.54
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

The IUPAC name of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide (CID 66592898) is N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide.

What is the SMILES notation for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

The canonical SMILES for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide is CC(C)(C)[C@H](c1nc(-c2cc(F)ccc2F)nn1Cc1cccc(Br)c1)N(CCC(N)CF)C(=O)c1ccccc1.

What is the InChIKey of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

The InChIKey is QLKNLSVSOGSBQT-WKDCXCOVSA-N. The full InChI is InChI=1S/C31H33BrF3N5O/c1-31(2,3)27(39(15-14-24(36)18-33)30(41)21-9-5-4-6-10-21)29-37-28(25-17-23(34)12-13-26(25)35)38-40(29)19-20-8-7-11-22(32)16-20/h4-13,16-17,24,27H,14-15,18-19,36H2,1-3H3/t24?,27-/m0/s1.

What are the key properties of N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide?

N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide has a molecular weight of 628.54 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-4-fluorobutyl)-N-[(1R)-1-[2-[(3-bromophenyl)methyl]-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]benzamide is sourced from PubChem (CID 66592898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).