N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C27H26F5N7O — CID 58366458

About N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366458) has the molecular formula C27H26F5N7O and a molecular weight of 559.54 g/mol. Its IUPAC name is N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366458
• Molecular Formula: C27H26F5N7O
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CN3CCC(F)(F)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C27H26F5N7O/c1-16-4-5-19(10-24(16)39-14-23(35-36-39)22-12-33-37(3)17(22)2)25(40)34-21-9-18(8-20(11-21)27(30,31)32)13-38-7-6-26(28,29)15-38/h4-5,8-12,14H,6-7,13,15H2,1-3H3,(H,34,40)
• InChIKey: AWWKGKGSRIVWQI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The IUPAC name of N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366458) is N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CN3CCC(F)(F)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is AWWKGKGSRIVWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N7O/c1-16-4-5-19(10-24(16)39-14-23(35-36-39)22-12-33-37(3)17(22)2)25(40)34-21-9-18(8-20(11-21)27(30,31)32)13-38-7-6-26(28,29)15-38/h4-5,8-12,14H,6-7,13,15H2,1-3H3,(H,34,40).

What are the key properties of N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 559.54 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3,3-difluoropyrrolidin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).