N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide

C21H18Cl2F3N3OS — CID 3984182

IUPACN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H18Cl2F3N3OS/c1-11(2)18(27-16-8-7-12(9-15(16)23)21(24,25)26)19(30)29-20-28-17(10-31-20)13-5-3-4-6-14(13)22/h3-11,18,27H,1-2H3,(H,28,29,30)
InChIKeyOAGMAQCTRVREEO-UHFFFAOYSA-N
MW488.36 g/mol
LogP7.21
Rot. Bonds6

About N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide

N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide (PubChem CID 3984182) has the molecular formula C21H18Cl2F3N3OS and a molecular weight of 488.36 g/mol. Its IUPAC name is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide
PubChem CID3984182
Molecular FormulaC21H18Cl2F3N3OS
Molecular Weight488.36 g/mol
Exact Mass487.05
IUPAC NameN-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C21H18Cl2F3N3OS/c1-11(2)18(27-16-8-7-12(9-15(16)23)21(24,25)26)19(30)29-20-28-17(10-31-20)13-5-3-4-6-14(13)22/h3-11,18,27H,1-2H3,(H,28,29,30)
InChIKeyOAGMAQCTRVREEO-UHFFFAOYSA-N
XLogP7.21
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.36
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide?
The IUPAC name of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide (CID 3984182) is N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide.
What is the SMILES notation for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide?
The canonical SMILES for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide?
The InChIKey is OAGMAQCTRVREEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3OS/c1-11(2)18(27-16-8-7-12(9-15(16)23)21(24,25)26)19(30)29-20-28-17(10-31-20)13-5-3-4-6-14(13)22/h3-11,18,27H,1-2H3,(H,28,29,30).
What are the key properties of N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide?
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide has a molecular weight of 488.36 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanamide is sourced from PubChem (CID 3984182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).