N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

C28H30F4N8O — CID 25171844

About N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide

N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 25171844) has the molecular formula C28H30F4N8O and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 25171844
• Molecular Formula: C28H30F4N8O
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.25
• IUPAC Name: N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CCC(N(C)C)C3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H30F4N8O/c1-16-6-7-18(10-24(16)40-15-23(35-36-40)21-13-33-38(5)17(21)2)27(41)34-19-11-22(28(30,31)32)26(29)25(12-19)39-9-8-20(14-39)37(3)4/h6-7,10-13,15,20H,8-9,14H2,1-5H3,(H,34,41)
• InChIKey: KAIMXMKAOYSVIH-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 25171844) is N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CCC(N(C)C)C3)c(F)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is KAIMXMKAOYSVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N8O/c1-16-6-7-18(10-24(16)40-15-23(35-36-40)21-13-33-38(5)17(21)2)27(41)34-19-11-22(28(30,31)32)26(29)25(12-19)39-9-8-20(14-39)37(3)4/h6-7,10-13,15,20H,8-9,14H2,1-5H3,(H,34,41).

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

N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 570.60 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 25171844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).