ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

About ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 92767350) has the molecular formula C26H28F3NO4 and a molecular weight of 475.51 g/mol. Its IUPAC name is ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Name	ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
PubChem CID	92767350
Molecular Formula	C26H28F3NO4
Molecular Weight	475.51 g/mol
Exact Mass	475.20
IUPAC Name	ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILES	CCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@H](NC(=O)c2ccc(OC)c(C(F)(F)F)c2)C1
InChI	InChI=1S/C26H28F3NO4/c1-5-34-25(32)23(19-11-15(2)10-16(3)12-19)17-6-8-20(13-17)30-24(31)18-7-9-22(33-4)21(14-18)26(27,28)29/h6-12,14,17,20,23H,5,13H2,1-4H3,(H,30,31)/t17-,20+,23+/m1/s1
InChIKey	PLPUMRBPFJXKNA-MONBJTKQSA-N
XLogP	5.35
TPSA	64.63 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

The IUPAC name of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 92767350) is ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

What is the SMILES notation for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

The canonical SMILES for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is CCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@H](NC(=O)c2ccc(OC)c(C(F)(F)F)c2)C1.

What is the InChIKey of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

The InChIKey is PLPUMRBPFJXKNA-MONBJTKQSA-N. The full InChI is InChI=1S/C26H28F3NO4/c1-5-34-25(32)23(19-11-15(2)10-16(3)12-19)17-6-8-20(13-17)30-24(31)18-7-9-22(33-4)21(14-18)26(27,28)29/h6-12,14,17,20,23H,5,13H2,1-4H3,(H,30,31)/t17-,20+,23+/m1/s1.

What are the key properties of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate?

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 475.51 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 92767350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).