methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate

C30H26F3NO2S — CID 134956280

IUPACmethyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C30H26F3NO2S/c1-21-13-19-26(20-14-21)37-29(28(35)36-2,23-11-7-4-8-12-23)27(22-9-5-3-6-10-22)34-25-17-15-24(16-18-25)30(31,32)33/h3-20,27,34H,1-2H3/t27-,29+/m0/s1
InChIKeySCQMAKIWLWAFQB-LMSSTIIKSA-N
MW521.60 g/mol
LogP8.03
Rot. Bonds8

About methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate

methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate (PubChem CID 134956280) has the molecular formula C30H26F3NO2S and a molecular weight of 521.60 g/mol. Its IUPAC name is methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
PubChem CID134956280
Molecular FormulaC30H26F3NO2S
Molecular Weight521.60 g/mol
Exact Mass521.16
IUPAC Namemethyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate
SMILESCOC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C30H26F3NO2S/c1-21-13-19-26(20-14-21)37-29(28(35)36-2,23-11-7-4-8-12-23)27(22-9-5-3-6-10-22)34-25-17-15-24(16-18-25)30(31,32)33/h3-20,27,34H,1-2H3/t27-,29+/m0/s1
InChIKeySCQMAKIWLWAFQB-LMSSTIIKSA-N
XLogP8.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.60
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-3-anilino-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-2-phenylpropanoate
CID 132581119
methyl (2R,3S)-3-anilino-2-(4-fluorophenyl)-2-(4-methylphenyl)sulfanyl-3-phenylpropanoate
CID 134956281
Ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 10029946
Ethyl 2-[4-[3-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 10483595
Ethyl 2-[4-[4-[3-phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 11758170
2-[4-[4-[2-Phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69642890
2-[4-[3-[3-Phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69642941
2-[4-[4-[2-Phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 69643061
2-[4-[3-[2-Phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69643157
2-[4-[4-[3-Phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69643229
2-[4-[4-[3-Phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 69643232
Ethyl 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 140500744

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate (CID 134956280) is methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate is COC(=O)[C@@](Sc1ccc(C)cc1)(c1ccccc1)[C@@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate?
The InChIKey is SCQMAKIWLWAFQB-LMSSTIIKSA-N. The full InChI is InChI=1S/C30H26F3NO2S/c1-21-13-19-26(20-14-21)37-29(28(35)36-2,23-11-7-4-8-12-23)27(22-9-5-3-6-10-22)34-25-17-15-24(16-18-25)30(31,32)33/h3-20,27,34H,1-2H3/t27-,29+/m0/s1.
What are the key properties of methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate?
methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate has a molecular weight of 521.60 g/mol, XLogP of 8.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-(4-methylphenyl)sulfanyl-2,3-diphenyl-3-[4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 134956280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).