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

C21H18ClF4N3OS — CID 4009277

IUPAC2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H18ClF4N3OS/c1-11(2)18(27-16-8-5-13(9-15(16)22)21(24,25)26)19(30)29-20-28-17(10-31-20)12-3-6-14(23)7-4-12/h3-11,18,27H,1-2H3,(H,28,29,30)
InChIKeyIUJIOOTVUPWUSZ-UHFFFAOYSA-N
MW471.91 g/mol
LogP6.70
Rot. Bonds6

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

2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 4009277) has the molecular formula C21H18ClF4N3OS and a molecular weight of 471.91 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID4009277
Molecular FormulaC21H18ClF4N3OS
Molecular Weight471.91 g/mol
Exact Mass471.08
IUPAC Name2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1
InChIInChI=1S/C21H18ClF4N3OS/c1-11(2)18(27-16-8-5-13(9-15(16)22)21(24,25)26)19(30)29-20-28-17(10-31-20)12-3-6-14(23)7-4-12/h3-11,18,27H,1-2H3,(H,28,29,30)
InChIKeyIUJIOOTVUPWUSZ-UHFFFAOYSA-N
XLogP6.70
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.91
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide (CID 4009277) is 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is IUJIOOTVUPWUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3OS/c1-11(2)18(27-16-8-5-13(9-15(16)22)21(24,25)26)19(30)29-20-28-17(10-31-20)12-3-6-14(23)7-4-12/h3-11,18,27H,1-2H3,(H,28,29,30).
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide?
2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 471.91 g/mol, XLogP of 6.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)anilino]-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 4009277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).