ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate

C32H30F12N2O4 — CID 58898056

About ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate

ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate (PubChem CID 58898056) has the molecular formula C32H30F12N2O4 and a molecular weight of 734.58 g/mol. Its IUPAC name is ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate
• PubChem CID: 58898056
• Molecular Formula: C32H30F12N2O4
• Molecular Weight: 734.58 g/mol
• Exact Mass: 734.20
• IUPAC Name: ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate
• SMILES: CCOC(=O)CCCC1=CCC(C[C@](NC(=O)NCC(F)(F)F)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)C=C1
• InChI: InChI=1S/C32H30F12N2O4/c1-2-49-26(47)5-3-4-18-6-8-19(9-7-18)16-29(46-28(48)45-17-30(37,38)39,20-10-11-25(34)24(14-20)31(40,41)42)21-12-22(33)15-23(13-21)50-32(43,44)27(35)36/h6-8,10-15,19,27H,2-5,9,16-17H2,1H3,(H2,45,46,48)/t19?,29-/m1/s1
• InChIKey: XPJFFYUNENVTKA-CFLNXXHPSA-N
• XLogP: 8.95
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.58
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate?

The IUPAC name of ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate (CID 58898056) is ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate.

What is the SMILES notation for ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate?

The canonical SMILES for ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate is CCOC(=O)CCCC1=CCC(C[C@](NC(=O)NCC(F)(F)F)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)C=C1.

What is the InChIKey of ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate?

The InChIKey is XPJFFYUNENVTKA-CFLNXXHPSA-N. The full InChI is InChI=1S/C32H30F12N2O4/c1-2-49-26(47)5-3-4-18-6-8-19(9-7-18)16-29(46-28(48)45-17-30(37,38)39,20-10-11-25(34)24(14-20)31(40,41)42)21-12-22(33)15-23(13-21)50-32(43,44)27(35)36/h6-8,10-15,19,27H,2-5,9,16-17H2,1H3,(H2,45,46,48)/t19?,29-/m1/s1.

What are the key properties of ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate?

ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate has a molecular weight of 734.58 g/mol, XLogP of 8.95, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[4-[(2R)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]cyclohexa-1,5-dien-1-yl]butanoate is sourced from PubChem (CID 58898056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).