2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

C21H18Cl2F3N3O2S — CID 156848972

IUPAC2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)CCc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2F3N3O2S/c1-10(2)3-6-16-17(11-4-5-14(22)15(23)7-11)28-20(32-16)29-18-13(19(30)31)8-12(9-27-18)21(24,25)26/h4-5,7-10H,3,6H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyJZXLWPVWWDHBMM-UHFFFAOYSA-N
MW504.36 g/mol
LogP7.56
Rot. Bonds7

About 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid

2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 156848972) has the molecular formula C21H18Cl2F3N3O2S and a molecular weight of 504.36 g/mol. Its IUPAC name is 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
PubChem CID156848972
Molecular FormulaC21H18Cl2F3N3O2S
Molecular Weight504.36 g/mol
Exact Mass503.04
IUPAC Name2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid
SMILESCC(C)CCc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2F3N3O2S/c1-10(2)3-6-16-17(11-4-5-14(22)15(23)7-11)28-20(32-16)29-18-13(19(30)31)8-12(9-27-18)21(24,25)26/h4-5,7-10H,3,6H2,1-2H3,(H,30,31)(H,27,28,29)
InChIKeyJZXLWPVWWDHBMM-UHFFFAOYSA-N
XLogP7.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.36
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid (CID 156848972) is 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is CC(C)CCc1sc(Nc2ncc(C(F)(F)F)cc2C(=O)O)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is JZXLWPVWWDHBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O2S/c1-10(2)3-6-16-17(11-4-5-14(22)15(23)7-11)28-20(32-16)29-18-13(19(30)31)8-12(9-27-18)21(24,25)26/h4-5,7-10H,3,6H2,1-2H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid?
2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 504.36 g/mol, XLogP of 7.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3,4-dichlorophenyl)-5-(3-methylbutyl)-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 156848972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).