methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

C26H31F3N2O4 — CID 42666732

About methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate

methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 42666732) has the molecular formula C26H31F3N2O4 and a molecular weight of 492.54 g/mol. Its IUPAC name is methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
• PubChem CID: 42666732
• Molecular Formula: C26H31F3N2O4
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.22
• IUPAC Name: methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
• SMILES: CCn1c(C)c(C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)c(C)c1C(=O)OC
• InChI: InChI=1S/C26H31F3N2O4/c1-5-30-17(3)22(16(2)23(30)25(34)35-4)21(32)15-31(20-9-7-6-8-10-20)24(33)18-11-13-19(14-12-18)26(27,28)29/h11-14,20H,5-10,15H2,1-4H3
• InChIKey: RQZNIKICYYIPJN-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 68.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?

The IUPAC name of methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate (CID 42666732) is methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate.

What is the SMILES notation for methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?

The canonical SMILES for methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is CCn1c(C)c(C(=O)CN(C(=O)c2ccc(C(F)(F)F)cc2)C2CCCCC2)c(C)c1C(=O)OC.

What is the InChIKey of methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?

The InChIKey is RQZNIKICYYIPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O4/c1-5-30-17(3)22(16(2)23(30)25(34)35-4)21(32)15-31(20-9-7-6-8-10-20)24(33)18-11-13-19(14-12-18)26(27,28)29/h11-14,20H,5-10,15H2,1-4H3.

What are the key properties of methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate?

methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 492.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-[cyclohexyl-[4-(trifluoromethyl)benzoyl]amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42666732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).