2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

C30H25F3N2O3S — CID 10482681

IUPAC2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C30H25F3N2O3S/c31-30(32,33)23-11-13-24(14-12-23)34-29(38)35(18-17-21-5-2-1-3-6-21)25-7-4-8-27(20-25)39-26-15-9-22(10-16-26)19-28(36)37/h1-16,20H,17-19H2,(H,34,38)(H,36,37)
InChIKeyYGHHIQKPZVSUCU-UHFFFAOYSA-N
MW550.60 g/mol
LogP7.76
Rot. Bonds9

About 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid

2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (PubChem CID 10482681) has the molecular formula C30H25F3N2O3S and a molecular weight of 550.60 g/mol. Its IUPAC name is 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
PubChem CID10482681
Molecular FormulaC30H25F3N2O3S
Molecular Weight550.60 g/mol
Exact Mass550.15
IUPAC Name2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
SMILESO=C(O)Cc1ccc(Sc2cccc(N(CCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1
InChIInChI=1S/C30H25F3N2O3S/c31-30(32,33)23-11-13-24(14-12-23)34-29(38)35(18-17-21-5-2-1-3-6-21)25-7-4-8-27(20-25)39-26-15-9-22(10-16-26)19-28(36)37/h1-16,20H,17-19H2,(H,34,38)(H,36,37)
InChIKeyYGHHIQKPZVSUCU-UHFFFAOYSA-N
XLogP7.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 57.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 2-[4-[3-[butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetate
CID 10029946
2-[4-[3-[3-Phenylpropyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 10076601
2-[4-[3-[heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic Acid
CID 10325109
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
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526641
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549592
2-[4-[[(E)-3-[4-[3-(methylcarbamoylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl]amino]phenyl]acetic acid
CID 59006766
4-[[4-cyclohexyl-N-[[4-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoic acid
CID 67483126
2-[4-[4-[Heptyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]butanoic acid
CID 69642554
2-[4-[3-[Butyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid
CID 69642635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid (CID 10482681) is 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is O=C(O)Cc1ccc(Sc2cccc(N(CCc3ccccc3)C(=O)Nc3ccc(C(F)(F)F)cc3)c2)cc1.
What is the InChIKey of 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
The InChIKey is YGHHIQKPZVSUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2O3S/c31-30(32,33)23-11-13-24(14-12-23)34-29(38)35(18-17-21-5-2-1-3-6-21)25-7-4-8-27(20-25)39-26-15-9-22(10-16-26)19-28(36)37/h1-16,20H,17-19H2,(H,34,38)(H,36,37).
What are the key properties of 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid?
2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid has a molecular weight of 550.60 g/mol, XLogP of 7.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 10482681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).