4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid

C25H16F6N2O3S — CID 42637599

IUPAC4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C25H16F6N2O3S/c26-24(27,28)18-7-5-16(6-8-18)21-14-37-23(32-21)33(13-15-1-3-17(4-2-15)22(34)35)19-9-11-20(12-10-19)36-25(29,30)31/h1-12,14H,13H2,(H,34,35)
InChIKeyJCEODFZCBOKXIM-UHFFFAOYSA-N
MW538.47 g/mol
LogP7.76
Rot. Bonds7

About 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid

4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid (PubChem CID 42637599) has the molecular formula C25H16F6N2O3S and a molecular weight of 538.47 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
PubChem CID42637599
Molecular FormulaC25H16F6N2O3S
Molecular Weight538.47 g/mol
Exact Mass538.08
IUPAC Name4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIInChI=1S/C25H16F6N2O3S/c26-24(27,28)18-7-5-16(6-8-18)21-14-37-23(32-21)33(13-15-1-3-17(4-2-15)22(34)35)19-9-11-20(12-10-19)36-25(29,30)31/h1-12,14H,13H2,(H,34,35)
InChIKeyJCEODFZCBOKXIM-UHFFFAOYSA-N
XLogP7.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[4-[[N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 142846203
3-[[4-[[N-[4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496521
3-[[4-[[4-(2-aminopropan-2-yl)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoyl]amino]propanoic acid
CID 142846087
3-[[4-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775972
2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
4-[2-[3,4-dichloro-N-[(4-oxalophenyl)methyl]anilino]-1,3-thiazol-4-yl]benzoic acid
CID 69256188
3-[[4-[(4-ethoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 67489219
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
5-[4-[(N-[4-(4-carboxyphenyl)-1,3-thiazol-2-yl]-3,4-dichloroanilino)methyl]phenyl]-1,2-oxazole-3-carboxylic acid
CID 69256354
4-[[[4-[4-(4-methylcyclohexyl)oxyphenyl]-1,3-thiazol-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 59520221
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
3-[[4-[[N-(4,5-diphenyl-1,3-thiazol-2-yl)-4-(trifluoromethoxy)anilino]methyl]benzoyl]amino]propanoic acid
CID 22496432

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid (CID 42637599) is 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid is O=C(O)c1ccc(CN(c2ccc(OC(F)(F)F)cc2)c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid?
The InChIKey is JCEODFZCBOKXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F6N2O3S/c26-24(27,28)18-7-5-16(6-8-18)21-14-37-23(32-21)33(13-15-1-3-17(4-2-15)22(34)35)19-9-11-20(12-10-19)36-25(29,30)31/h1-12,14H,13H2,(H,34,35).
What are the key properties of 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid?
4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid has a molecular weight of 538.47 g/mol, XLogP of 7.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)-N-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]anilino]methyl]benzoic acid is sourced from PubChem (CID 42637599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).