methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate

C32H34F3NO5S — CID 57243423

IUPACmethyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate
SMILESCOC(=O)CCC=CC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H34F3NO5S/c1-40-31(37)11-7-3-6-10-28-29(36-42(38,39)27-18-16-26(17-19-27)32(33,34)35)20-21-30(28)41-22-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-6,8-9,12-19,28-30,36H,7,10-11,20-22H2,1H3/t28-,29+,30+/m1/s1
InChIKeyIUXZMNNMDVSVPL-NGDRWEMDSA-N
MW601.69 g/mol
LogP6.91
Rot. Bonds12

About methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate

methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate (PubChem CID 57243423) has the molecular formula C32H34F3NO5S and a molecular weight of 601.69 g/mol. Its IUPAC name is methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate
PubChem CID57243423
Molecular FormulaC32H34F3NO5S
Molecular Weight601.69 g/mol
Exact Mass601.21
IUPAC Namemethyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate
SMILESCOC(=O)CCC=CC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H34F3NO5S/c1-40-31(37)11-7-3-6-10-28-29(36-42(38,39)27-18-16-26(17-19-27)32(33,34)35)20-21-30(28)41-22-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-6,8-9,12-19,28-30,36H,7,10-11,20-22H2,1H3/t28-,29+,30+/m1/s1
InChIKeyIUXZMNNMDVSVPL-NGDRWEMDSA-N
XLogP6.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate?
The IUPAC name of methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate (CID 57243423) is methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate.
What is the SMILES notation for methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate?
The canonical SMILES for methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate is COC(=O)CCC=CC[C@@H]1[C@@H](NS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC[C@@H]1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate?
The InChIKey is IUXZMNNMDVSVPL-NGDRWEMDSA-N. The full InChI is InChI=1S/C32H34F3NO5S/c1-40-31(37)11-7-3-6-10-28-29(36-42(38,39)27-18-16-26(17-19-27)32(33,34)35)20-21-30(28)41-22-23-12-14-25(15-13-23)24-8-4-2-5-9-24/h2-6,8-9,12-19,28-30,36H,7,10-11,20-22H2,1H3/t28-,29+,30+/m1/s1.
What are the key properties of methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate?
methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate has a molecular weight of 601.69 g/mol, XLogP of 6.91, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1R,2S,5S)-2-[(4-phenylphenyl)methoxy]-5-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclopentyl]hex-4-enoate is sourced from PubChem (CID 57243423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).