(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide

C15H14ClF3N2OS — CID 46226254

IUPAC(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
SMILESCC(C)[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N2OS/c1-8(2)12(9-3-5-10(16)6-4-9)13(22)21-14-20-7-11(23-14)15(17,18)19/h3-8,12H,1-2H3,(H,20,21,22)/t12-/m0/s1
InChIKeyHFEMZAFKQONWLL-LBPRGKRZSA-N
MW362.80 g/mol
LogP5.19
Rot. Bonds4

About (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide

(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide (PubChem CID 46226254) has the molecular formula C15H14ClF3N2OS and a molecular weight of 362.80 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
PubChem CID46226254
Molecular FormulaC15H14ClF3N2OS
Molecular Weight362.80 g/mol
Exact Mass362.05
IUPAC Name(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide
SMILESCC(C)[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClF3N2OS/c1-8(2)12(9-3-5-10(16)6-4-9)13(22)21-14-20-7-11(23-14)15(17,18)19/h3-8,12H,1-2H3,(H,20,21,22)/t12-/m0/s1
InChIKeyHFEMZAFKQONWLL-LBPRGKRZSA-N
XLogP5.19
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.80
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide (CID 46226254) is (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide is CC(C)[C@H](C(=O)Nc1ncc(C(F)(F)F)s1)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is HFEMZAFKQONWLL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14ClF3N2OS/c1-8(2)12(9-3-5-10(16)6-4-9)13(22)21-14-20-7-11(23-14)15(17,18)19/h3-8,12H,1-2H3,(H,20,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide?
(2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 362.80 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-3-methyl-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 46226254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).