ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate

C29H32F3N3O4 — CID 10370142

About ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate

ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate (PubChem CID 10370142) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
• PubChem CID: 10370142
• Molecular Formula: C29H32F3N3O4
• Molecular Weight: 543.59 g/mol
• Exact Mass: 543.23
• IUPAC Name: ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
• SMILES: CCOC(=O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
• InChI: InChI=1S/C29H32F3N3O4/c1-2-38-27(36)16-17-33-28(37)23-10-8-20(9-11-23)19-35-26(22-6-4-3-5-7-22)18-25(34-35)21-12-14-24(15-13-21)39-29(30,31)32/h8-15,18,22H,2-7,16-17,19H2,1H3,(H,33,37)
• InChIKey: YWWUNYJAFHQGEU-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 82.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.59
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?

The IUPAC name of ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate (CID 10370142) is ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate.

What is the SMILES notation for ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?

The canonical SMILES for ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1.

What is the InChIKey of ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?

The InChIKey is YWWUNYJAFHQGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-2-38-27(36)16-17-33-28(37)23-10-8-20(9-11-23)19-35-26(22-6-4-3-5-7-22)18-25(34-35)21-12-14-24(15-13-21)39-29(30,31)32/h8-15,18,22H,2-7,16-17,19H2,1H3,(H,33,37).

What are the key properties of ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?

ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate has a molecular weight of 543.59 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 10370142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).