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

C24H20ClF3N2O3S — CID 67209328

IUPAC3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C24H20ClF3N2O3S/c25-19-9-6-16(24(26,27)28)12-18(19)20-13-34-23(29-20)30(17-7-8-17)22(33)15(11-21(31)32)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,31,32)
InChIKeyGKDVVNKXJYNRNZ-UHFFFAOYSA-N
MW508.95 g/mol
LogP6.31
Rot. Bonds8

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

3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (PubChem CID 67209328) has the molecular formula C24H20ClF3N2O3S and a molecular weight of 508.95 g/mol. Its IUPAC name is 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
PubChem CID67209328
Molecular FormulaC24H20ClF3N2O3S
Molecular Weight508.95 g/mol
Exact Mass508.08
IUPAC Name3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C24H20ClF3N2O3S/c25-19-9-6-16(24(26,27)28)12-18(19)20-13-34-23(29-20)30(17-7-8-17)22(33)15(11-21(31)32)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,31,32)
InChIKeyGKDVVNKXJYNRNZ-UHFFFAOYSA-N
XLogP6.31
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.95
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid
CID 67210175
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 67209504
(3R)-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 53302792
4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-3-(oxan-4-ylmethyl)-4-oxobutanoic acid
CID 67209589
(3R)-3-(cyclopentylmethyl)-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 53302678
(3R)-3-benzyl-4-[cyclopropyl-[4-[2-(8-methyl-7-oxo-5,6-dihydro-1,8-naphthyridin-3-yl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 67392809
(2R)-N-[4-(2-chloro-5-fluorophenyl)-1,3-thiazol-2-yl]-N-cyclopropyl-2-(furan-2-ylmethyl)butanamide
CID 123510743
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
CID 46234570
3-benzyl-4-[[4-(5-chloro-2-phenylphenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid
CID 123465944
3-benzyl-4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 67209690
(3R)-3-benzyl-4-[[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]-methylamino]-4-oxobutanoic acid;3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 173053844
3-benzyl-4-[methyl-[4-[2-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173068923

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid (CID 67209328) is 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2cc(C(F)(F)F)ccc2Cl)cs1)C1CC1.
What is the InChIKey of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
The InChIKey is GKDVVNKXJYNRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N2O3S/c25-19-9-6-16(24(26,27)28)12-18(19)20-13-34-23(29-20)30(17-7-8-17)22(33)15(11-21(31)32)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,31,32).
What are the key properties of 3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid?
3-benzyl-4-[[4-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-cyclopropylamino]-4-oxobutanoic acid has a molecular weight of 508.95 g/mol, XLogP of 6.31, 8 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]-cyclopropylamino]-4-oxobutanoic acid is sourced from PubChem (CID 67209328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).