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

C28H31F3N8O — CID 58366328

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

N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 58366328) has the molecular formula C28H31F3N8O and a molecular weight of 552.61 g/mol. Its IUPAC name is N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 58366328
• Molecular Formula: C28H31F3N8O
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.26
• IUPAC Name: N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(N3CC[C@@H](N(C)C)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C28H31F3N8O/c1-17-6-7-19(10-26(17)39-16-25(34-35-39)24-14-32-37(5)18(24)2)27(40)33-21-11-20(28(29,30)31)12-23(13-21)38-9-8-22(15-38)36(3)4/h6-7,10-14,16,22H,8-9,15H2,1-5H3,(H,33,40)/t22-/m1/s1
• InChIKey: OKZLLWVMJWXVHM-JOCHJYFZSA-N
• XLogP: 4.70
• TPSA: 84.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 58366328) is N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide.

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

The canonical SMILES for N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(N3CC[C@@H](N(C)C)C3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

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

The InChIKey is OKZLLWVMJWXVHM-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31F3N8O/c1-17-6-7-19(10-26(17)39-16-25(34-35-39)24-14-32-37(5)18(24)2)27(40)33-21-11-20(28(29,30)31)12-23(13-21)38-9-8-22(15-38)36(3)4/h6-7,10-14,16,22H,8-9,15H2,1-5H3,(H,33,40)/t22-/m1/s1.

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

N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide has a molecular weight of 552.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide is sourced from PubChem (CID 58366328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).