N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide

C29H34F3N7O — CID 162544616

About N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide

N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide (PubChem CID 162544616) has the molecular formula C29H34F3N7O and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
• PubChem CID: 162544616
• Molecular Formula: C29H34F3N7O
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.28
• IUPAC Name: N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2cc(CNC3CCCC3)cc(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1C
• InChI: InChI=1S/C29H34F3N7O/c1-18-9-10-21(13-27(18)39-17-26(36-38(39)4)25-16-34-37(3)19(25)2)28(40)35-24-12-20(11-22(14-24)29(30,31)32)15-33-23-7-5-6-8-23/h9-14,16-17,23,33,36H,5-8,15H2,1-4H3,(H,35,40)
• InChIKey: CUQNLYXRZFFEJK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 77.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide?

The IUPAC name of N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide (CID 162544616) is N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide?

The canonical SMILES for N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(CNC3CCCC3)cc(C(F)(F)F)c2)cc1N1C=C(c2cnn(C)c2C)NN1C.

What is the InChIKey of N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide?

The InChIKey is CUQNLYXRZFFEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7O/c1-18-9-10-21(13-27(18)39-17-26(36-38(39)4)25-16-34-37(3)19(25)2)28(40)35-24-12-20(11-22(14-24)29(30,31)32)15-33-23-7-5-6-8-23/h9-14,16-17,23,33,36H,5-8,15H2,1-4H3,(H,35,40).

What are the key properties of N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide?

N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide has a molecular weight of 553.63 g/mol, XLogP of 5.51, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(cyclopentylamino)methyl]-5-(trifluoromethyl)phenyl]-3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methylbenzamide is sourced from PubChem (CID 162544616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).