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

C23H24ClF3N2O4S — CID 53302792

IUPAC(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](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)/t14-/m1/s1
InChIKeyJHNBWMRNKDDGPH-CQSZACIVSA-N
MW516.97 g/mol
LogP5.89
Rot. Bonds8

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

(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (PubChem CID 53302792) has the molecular formula C23H24ClF3N2O4S and a molecular weight of 516.97 g/mol. Its IUPAC name is (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
PubChem CID53302792
Molecular FormulaC23H24ClF3N2O4S
Molecular Weight516.97 g/mol
Exact Mass516.11
IUPAC Name(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
SMILESO=C(O)C[C@@H](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)/t14-/m1/s1
InChIKeyJHNBWMRNKDDGPH-CQSZACIVSA-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

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The IUPAC name of (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid (CID 53302792) is (3R)-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 (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The canonical SMILES for (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid is O=C(O)C[C@@H](CC1CCOCC1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1.
What is the InChIKey of (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
The InChIKey is JHNBWMRNKDDGPH-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of (3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid?
(3R)-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 (3R)-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 53302792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).