1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea

C26H33F3N6O — CID 24956442

About 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea

1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea (PubChem CID 24956442) has the molecular formula C26H33F3N6O and a molecular weight of 502.59 g/mol. Its IUPAC name is 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea
• PubChem CID: 24956442
• Molecular Formula: C26H33F3N6O
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.27
• IUPAC Name: 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea
• SMILES: CNC(=O)N(CC[C@H](N)CF)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C
• InChI: InChI=1S/C26H33F3N6O/c1-26(2,3)22(34(25(36)31-4)13-12-19(30)15-27)24-32-23(20-14-18(28)10-11-21(20)29)33-35(24)16-17-8-6-5-7-9-17/h5-11,14,19,22H,12-13,15-16,30H2,1-4H3,(H,31,36)/t19-,22?/m0/s1
• InChIKey: PMRCPGBLGBZVKS-YDNXMHBPSA-N
• XLogP: 4.69
• TPSA: 89.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea?

The IUPAC name of 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea (CID 24956442) is 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea.

What is the SMILES notation for 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea?

The canonical SMILES for 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea is CNC(=O)N(CC[C@H](N)CF)C(c1nc(-c2cc(F)ccc2F)nn1Cc1ccccc1)C(C)(C)C.

What is the InChIKey of 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea?

The InChIKey is PMRCPGBLGBZVKS-YDNXMHBPSA-N. The full InChI is InChI=1S/C26H33F3N6O/c1-26(2,3)22(34(25(36)31-4)13-12-19(30)15-27)24-32-23(20-14-18(28)10-11-21(20)29)33-35(24)16-17-8-6-5-7-9-17/h5-11,14,19,22H,12-13,15-16,30H2,1-4H3,(H,31,36)/t19-,22?/m0/s1.

What are the key properties of 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea?

1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea has a molecular weight of 502.59 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-amino-4-fluorobutyl]-1-[1-[2-benzyl-5-(2,5-difluorophenyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]-3-methylurea is sourced from PubChem (CID 24956442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).