3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

C22H18ClF3N2O3S — CID 67209504

IUPAC3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1
InChIInChI=1S/C22H18ClF3N2O3S/c1-28(20(31)14(10-19(29)30)9-13-5-3-2-4-6-13)21-27-18(12-32-21)16-11-15(22(24,25)26)7-8-17(16)23/h2-8,11-12,14H,9-10H2,1H3,(H,29,30)
InChIKeyMDECPDWNFLOTLA-UHFFFAOYSA-N
MW482.91 g/mol
LogP5.78
Rot. Bonds7

About 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid

3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (PubChem CID 67209504) has the molecular formula C22H18ClF3N2O3S and a molecular weight of 482.91 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
PubChem CID67209504
Molecular FormulaC22H18ClF3N2O3S
Molecular Weight482.91 g/mol
Exact Mass482.07
IUPAC Name3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1
InChIInChI=1S/C22H18ClF3N2O3S/c1-28(20(31)14(10-19(29)30)9-13-5-3-2-4-6-13)21-27-18(12-32-21)16-11-15(22(24,25)26)7-8-17(16)23/h2-8,11-12,14H,9-10H2,1H3,(H,29,30)
InChIKeyMDECPDWNFLOTLA-UHFFFAOYSA-N
XLogP5.78
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.91
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid (CID 67209504) is 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1.
What is the InChIKey of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
The InChIKey is MDECPDWNFLOTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O3S/c1-28(20(31)14(10-19(29)30)9-13-5-3-2-4-6-13)21-27-18(12-32-21)16-11-15(22(24,25)26)7-8-17(16)23/h2-8,11-12,14H,9-10H2,1H3,(H,29,30).
What are the key properties of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid has a molecular weight of 482.91 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).