3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid

C34H27F3N2O4S — CID 72636463

IUPAC3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
SMILESCN(C(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc(-c2ccccc2)cc1)C(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C34H27F3N2O4S/c1-39(28(33(41)42)21-44-20-22-8-4-2-5-9-22)32(40)29-30(25-14-12-24(13-15-25)23-10-6-3-7-11-23)43-31(38-29)26-16-18-27(19-17-26)34(35,36)37/h2-19,28H,20-21H2,1H3,(H,41,42)
InChIKeyVKLPINFNZGTWRO-UHFFFAOYSA-N
MW616.66 g/mol
LogP8.15
Rot. Bonds10

About 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid

3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid (PubChem CID 72636463) has the molecular formula C34H27F3N2O4S and a molecular weight of 616.66 g/mol. Its IUPAC name is 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
PubChem CID72636463
Molecular FormulaC34H27F3N2O4S
Molecular Weight616.66 g/mol
Exact Mass616.16
IUPAC Name3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid
SMILESCN(C(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc(-c2ccccc2)cc1)C(CSCc1ccccc1)C(=O)O
InChIInChI=1S/C34H27F3N2O4S/c1-39(28(33(41)42)21-44-20-22-8-4-2-5-9-22)32(40)29-30(25-14-12-24(13-15-25)23-10-6-3-7-11-23)43-31(38-29)26-16-18-27(19-17-26)34(35,36)37/h2-19,28H,20-21H2,1H3,(H,41,42)
InChIKeyVKLPINFNZGTWRO-UHFFFAOYSA-N
XLogP8.15
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.66
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 21479575
N-[2-(dimethylamino)ethyl]-5-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154842
5-[4-(dimethylamino)phenyl]-N-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166236
N-(1,3-benzodioxol-5-ylmethyl)-5-[4-(dimethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70166234
2-[4-(4-carboxy-5-phenyl-1,3-oxazol-2-yl)phenyl]-5-phenyl-1,3-oxazole-4-carboxylic acid
CID 71408646
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-methyl-N-phenyl-1,3-oxazole-4-carboxamide
CID 142162601
2-[4-(1,1-difluoroethyl)phenyl]-5-[4-(dimethylamino)phenyl]-N-ethyl-N-prop-2-enyl-1,3-oxazole-4-carboxamide
CID 142162550
N-(3,3-dimethylbutan-2-yl)-N,5-dimethyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 47023722
N-[(2S)-3,3-dimethylbutan-2-yl]-N,5-dimethyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 38622620
2-[methyl-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]propanoic acid
CID 119209043
N-benzyl-N-methyl-5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carboxamide
CID 46894651
5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylic acid
CID 2782932

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid (CID 72636463) is 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid is CN(C(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccc(-c2ccccc2)cc1)C(CSCc1ccccc1)C(=O)O.
What is the InChIKey of 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
The InChIKey is VKLPINFNZGTWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N2O4S/c1-39(28(33(41)42)21-44-20-22-8-4-2-5-9-22)32(40)29-30(25-14-12-24(13-15-25)23-10-6-3-7-11-23)43-31(38-29)26-16-18-27(19-17-26)34(35,36)37/h2-19,28H,20-21H2,1H3,(H,41,42).
What are the key properties of 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid?
3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid has a molecular weight of 616.66 g/mol, XLogP of 8.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-2-[methyl-[5-(4-phenylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 72636463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).