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

C25H26F3NO4 — CID 92762035

IUPACethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@H](NC(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C25H26F3NO4/c1-4-32-24(31)22(19-11-15(2)10-16(3)12-19)17-8-9-20(13-17)29-23(30)18-6-5-7-21(14-18)33-25(26,27)28/h5-12,14,17,20,22H,4,13H2,1-3H3,(H,29,30)/t17-,20+,22+/m1/s1
InChIKeyYEWXZOLEGGLHNW-AGHHOFFYSA-N
MW461.48 g/mol
LogP5.22
Rot. Bonds7

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

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate (PubChem CID 92762035) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
PubChem CID92762035
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Nameethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
SMILESCCOC(=O)[C@H](c1cc(C)cc(C)c1)[C@@H]1C=C[C@H](NC(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C25H26F3NO4/c1-4-32-24(31)22(19-11-15(2)10-16(3)12-19)17-8-9-20(13-17)29-23(30)18-6-5-7-21(14-18)33-25(26,27)28/h5-12,14,17,20,22H,4,13H2,1-3H3,(H,29,30)/t17-,20+,22+/m1/s1
InChIKeyYEWXZOLEGGLHNW-AGHHOFFYSA-N
XLogP5.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[(3-methylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92760099
ethyl 2-(2,5-dimethoxyphenyl)-2-[4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate
CID 46102376
ethyl (2S)-2-[(1R,4R)-4-[(2,3-dimethylbenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,5-dimethylphenyl)acetate
CID 92760584
ethyl (2R)-2-(3-methoxyphenyl)-2-[(1R,4S)-4-[(4-pentylbenzoyl)amino]cyclopent-2-en-1-yl]acetate
CID 92761316
ethyl 2-[4-[(4-heptoxybenzoyl)amino]cyclopent-2-en-1-yl]-2-(3-methoxyphenyl)acetate
CID 46102491
ethyl (2S)-2-[(1R,4S)-4-[[3-(difluoromethylsulfanyl)benzoyl]amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 93299979
ethyl (2S)-2-[(1R,4R)-4-[(3,5-difluorobenzoyl)amino]cyclopent-2-en-1-yl]-2-(3,4-dimethoxyphenyl)acetate
CID 92761836
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-(naphthalene-1-carbonylamino)cyclopent-2-en-1-yl]acetate
CID 165341174
ethyl 2-(3,4-dimethoxyphenyl)-2-[4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]cyclopent-2-en-1-yl]acetate
CID 46102503
N-(4-aminocycloheptyl)-3-(trifluoromethoxy)benzamide
CID 69105937
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 151326809

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The IUPAC name of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate (CID 92762035) is ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate.
What is the SMILES notation for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The canonical SMILES for ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)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)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
The InChIKey is YEWXZOLEGGLHNW-AGHHOFFYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-4-32-24(31)22(19-11-15(2)10-16(3)12-19)17-8-9-20(13-17)29-23(30)18-6-5-7-21(14-18)33-25(26,27)28/h5-12,14,17,20,22H,4,13H2,1-3H3,(H,29,30)/t17-,20+,22+/m1/s1.
What are the key properties of ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate?
ethyl (2S)-2-(3,5-dimethylphenyl)-2-[(1S,4R)-4-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate has a molecular weight of 461.48 g/mol, XLogP of 5.22, 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-[[3-(trifluoromethoxy)benzoyl]amino]cyclopent-2-en-1-yl]acetate is sourced from PubChem (CID 92762035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).