2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C21H17ClF3N3O2S — CID 44562059

IUPAC2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCC(C)c1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)s1
InChIInChI=1S/C21H17ClF3N3O2S/c1-11(2)20-26-10-17(31-20)28-19(30)15-9-14(6-7-16(15)22)27-18(29)12-4-3-5-13(8-12)21(23,24)25/h3-11H,1-2H3,(H,27,29)(H,28,30)
InChIKeyHSPHBCBJPAUACZ-UHFFFAOYSA-N
MW467.90 g/mol
LogP6.44
Rot. Bonds5

About 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 44562059) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID44562059
Molecular FormulaC21H17ClF3N3O2S
Molecular Weight467.90 g/mol
Exact Mass467.07
IUPAC Name2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCC(C)c1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)s1
InChIInChI=1S/C21H17ClF3N3O2S/c1-11(2)20-26-10-17(31-20)28-19(30)15-9-14(6-7-16(15)22)27-18(29)12-4-3-5-13(8-12)21(23,24)25/h3-11H,1-2H3,(H,27,29)(H,28,30)
InChIKeyHSPHBCBJPAUACZ-UHFFFAOYSA-N
XLogP6.44
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.90
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 44562059) is 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CC(C)c1ncc(NC(=O)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)s1.
What is the InChIKey of 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is HSPHBCBJPAUACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-11(2)20-26-10-17(31-20)28-19(30)15-9-14(6-7-16(15)22)27-18(29)12-4-3-5-13(8-12)21(23,24)25/h3-11H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 467.90 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-propan-2-yl-1,3-thiazol-5-yl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 44562059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).