4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

C23H24ClF3N2O4S — CID 67209589

IUPAC4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H24ClF3N2O4S/c24-18-4-1-15(23(25,26)27)11-17(18)19-12-34-22(28-19)29(16-2-3-16)21(32)14(10-20(30)31)9-13-5-7-33-8-6-13/h1,4,11-14,16H,2-3,5-10H2,(H,30,31)
InChIKeyJHNBWMRNKDDGPH-UHFFFAOYSA-N
MW516.97 g/mol
LogP5.89
Rot. Bonds8

About 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid

4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 67209589) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID67209589
Molecular FormulaC23H24ClF3N2O4S
Molecular Weight516.97 g/mol
Exact Mass516.11
IUPAC Name4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H24ClF3N2O4S/c24-18-4-1-15(23(25,26)27)11-17(18)19-12-34-22(28-19)29(16-2-3-16)21(32)14(10-20(30)31)9-13-5-7-33-8-6-13/h1,4,11-14,16H,2-3,5-10H2,(H,30,31)
InChIKeyJHNBWMRNKDDGPH-UHFFFAOYSA-N
XLogP5.89
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.97
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 67209589) is 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is O=C(O)CC(CC1CCOCC1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1.
What is the InChIKey of 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is JHNBWMRNKDDGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O4S/c24-18-4-1-15(23(25,26)27)11-17(18)19-12-34-22(28-19)29(16-2-3-16)21(32)14(10-20(30)31)9-13-5-7-33-8-6-13/h1,4,11-14,16H,2-3,5-10H2,(H,30,31).
What are the key properties of 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid has a molecular weight of 516.97 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67209589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).