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

C56H62F6N16O2 — CID 159759071

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-[(3S)-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;N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (PubChem CID 159759071) has the molecular formula C56H62F6N16O2 and a molecular weight of 1105.21 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;N-[3-[(3S)-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;N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
• PubChem CID: 159759071
• Molecular Formula: C56H62F6N16O2
• Molecular Weight: 1105.21 g/mol
• Exact Mass: 1104.51
• 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;N-[3-[(3S)-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.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/2C28H31F3N8O/c2*1-17-6-7-19(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/h2*6-7,10-14,16,22H,8-9,15H2,1-5H3,(H,33,40)/t2*22-/m10/s1
• InChIKey: NEQIUOKIPYXART-IKXJNKEISA-N
• XLogP: 9.39
• TPSA: 168.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.21
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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;N-[3-[(3S)-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;N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide (CID 159759071) is 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-[(3S)-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;N-[3-[(3S)-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;N-[3-[(3S)-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.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;N-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide?

The InChIKey is NEQIUOKIPYXART-IKXJNKEISA-N. The full InChI is InChI=1S/2C28H31F3N8O/c2*1-17-6-7-19(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/h2*6-7,10-14,16,22H,8-9,15H2,1-5H3,(H,33,40)/t2*22-/m10/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-[(3S)-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;N-[3-[(3S)-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 1105.21 g/mol, XLogP of 9.39, 12 rotatable bonds, 2 hydrogen bond donors, and 16 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;N-[3-[(3S)-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 159759071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).