3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid

C29H23F6N3O4S — CID 20775816

IUPAC3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H23F6N3O4S/c1-42-24-5-3-2-4-20(24)22-16-43-27(37-22)38(23-11-10-19(28(30,31)32)14-21(23)29(33,34)35)15-17-6-8-18(9-7-17)26(41)36-13-12-25(39)40/h2-11,14,16H,12-13,15H2,1H3,(H,36,41)(H,39,40)
InChIKeyCJCPNNZEAUGPEE-UHFFFAOYSA-N
MW623.58 g/mol
LogP7.40
Rot. Bonds10

About 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid

3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20775816) has the molecular formula C29H23F6N3O4S and a molecular weight of 623.58 g/mol. Its IUPAC name is 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
PubChem CID20775816
Molecular FormulaC29H23F6N3O4S
Molecular Weight623.58 g/mol
Exact Mass623.13
IUPAC Name3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
SMILESCOc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(F)(F)F)cc2C(F)(F)F)n1
InChIInChI=1S/C29H23F6N3O4S/c1-42-24-5-3-2-4-20(24)22-16-43-27(37-22)38(23-11-10-19(28(30,31)32)14-21(23)29(33,34)35)15-17-6-8-18(9-7-17)26(41)36-13-12-25(39)40/h2-11,14,16H,12-13,15H2,1H3,(H,36,41)(H,39,40)
InChIKeyCJCPNNZEAUGPEE-UHFFFAOYSA-N
XLogP7.40
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.58
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
2-[[4-[[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]acetic acid
CID 23792570
2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23829277
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-[[N-[4-(3-phenyl-1,2-oxazol-5-yl)-1,3-thiazol-2-yl]-4-(2,2,2-trifluoroethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 67489199
2-aminoethanol;3-[[4-[[N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 11758592
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
3-[[4-[(3-bromophenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20775858
3-[[4-[[N-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-(trifluoromethylsulfanyl)anilino]methyl]benzoyl]amino]propanoic acid
CID 20775875
3-[[4-[(4-cyclohexyl-N-[4-(2-fluorophenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]propanoic acid
CID 20776063
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid (CID 20775816) is 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid is COc1ccccc1-c1csc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(C(F)(F)F)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is CJCPNNZEAUGPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F6N3O4S/c1-42-24-5-3-2-4-20(24)22-16-43-27(37-22)38(23-11-10-19(28(30,31)32)14-21(23)29(33,34)35)15-17-6-8-18(9-7-17)26(41)36-13-12-25(39)40/h2-11,14,16H,12-13,15H2,1H3,(H,36,41)(H,39,40).
What are the key properties of 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 623.58 g/mol, XLogP of 7.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]-2,4-bis(trifluoromethyl)anilino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20775816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).