ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C31H34F5N5O3 — CID 162209625

About ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 162209625) has the molecular formula C31H34F5N5O3 and a molecular weight of 619.64 g/mol. Its IUPAC name is ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• PubChem CID: 162209625
• Molecular Formula: C31H34F5N5O3
• Molecular Weight: 619.64 g/mol
• Exact Mass: 619.26
• IUPAC Name: ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)C2(C)CNCC2c2ccc(F)cc2F)CC1
• InChI: InChI=1S/C31H34F5N5O3/c1-3-44-27(42)19-8-11-40(12-9-19)26-14-21(31(34,35)36)5-4-20(26)17-41-13-10-38-29(41)39-28(43)30(2)18-37-16-24(30)23-7-6-22(32)15-25(23)33/h4-7,10,13-15,19,24,37H,3,8-9,11-12,16-18H2,1-2H3,(H,38,39,43)
• InChIKey: JTAOXQZLCKNLSV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 162209625) is ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2NC(=O)C2(C)CNCC2c2ccc(F)cc2F)CC1.

What is the InChIKey of ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

The InChIKey is JTAOXQZLCKNLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F5N5O3/c1-3-44-27(42)19-8-11-40(12-9-19)26-14-21(31(34,35)36)5-4-20(26)17-41-13-10-38-29(41)39-28(43)30(2)18-37-16-24(30)23-7-6-22(32)15-25(23)33/h4-7,10,13-15,19,24,37H,3,8-9,11-12,16-18H2,1-2H3,(H,38,39,43).

What are the key properties of ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?

ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 619.64 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 162209625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).