1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

C29H31ClF3N7O — CID 58366647

About 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone

1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (PubChem CID 58366647) has the molecular formula C29H31ClF3N7O and a molecular weight of 586.06 g/mol. Its IUPAC name is 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• PubChem CID: 58366647
• Molecular Formula: C29H31ClF3N7O
• Molecular Weight: 586.06 g/mol
• Exact Mass: 585.22
• IUPAC Name: 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone
• SMILES: Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
• InChI: InChI=1S/C29H31ClF3N7O/c1-18-6-7-20(12-26(18)40-17-25(36-37-40)22-16-35-38(3)19(22)2)13-27(41)21-14-23(29(31,32)33)28(30)24(15-21)34-8-11-39-9-4-5-10-39/h6-7,12,14-17,34H,4-5,8-11,13H2,1-3H3
• InChIKey: BUGVQXFHWNQBKM-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 80.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.06
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The IUPAC name of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone (CID 58366647) is 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone.

What is the SMILES notation for 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The canonical SMILES for 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)c(Cl)c(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.

What is the InChIKey of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

The InChIKey is BUGVQXFHWNQBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O/c1-18-6-7-20(12-26(18)40-17-25(36-37-40)22-16-35-38(3)19(22)2)13-27(41)21-14-23(29(31,32)33)28(30)24(15-21)34-8-11-39-9-4-5-10-39/h6-7,12,14-17,34H,4-5,8-11,13H2,1-3H3.

What are the key properties of 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone?

1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone has a molecular weight of 586.06 g/mol, XLogP of 5.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]-2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]ethanone is sourced from PubChem (CID 58366647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).