N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

C15H14ClF3N2O2S — CID 47801553

IUPACN-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)NCc2ccccc2Cl)C(F)(F)F)n1
InChIInChI=1S/C15H14ClF3N2O2S/c1-9-8-24-13(21-9)14(23,15(17,18)19)6-12(22)20-7-10-4-2-3-5-11(10)16/h2-5,8,23H,6-7H2,1H3,(H,20,22)
InChIKeyGZVSXTMNMYGWSG-UHFFFAOYSA-N
MW378.80 g/mol
LogP3.56
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 47801553) has the molecular formula C15H14ClF3N2O2S and a molecular weight of 378.80 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID47801553
Molecular FormulaC15H14ClF3N2O2S
Molecular Weight378.80 g/mol
Exact Mass378.04
IUPAC NameN-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)NCc2ccccc2Cl)C(F)(F)F)n1
InChIInChI=1S/C15H14ClF3N2O2S/c1-9-8-24-13(21-9)14(23,15(17,18)19)6-12(22)20-7-10-4-2-3-5-11(10)16/h2-5,8,23H,6-7H2,1H3,(H,20,22)
InChIKeyGZVSXTMNMYGWSG-UHFFFAOYSA-N
XLogP3.56
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.80
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9079138
(3R)-N-[(4-cyanophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 52521399
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-phenylmethoxybutanamide
CID 51128862
2-methyl-2-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119199847
methyl 1-[[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]methyl]cyclopentane-1-carboxylate
CID 95784954
N-[(2-chlorophenyl)methyl]-N'-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)oxamide
CID 56764248
N-[(2-chlorophenyl)methyl]-N'-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]oxamide
CID 95367454
N-[(2-chlorophenyl)methyl]-2-(2,4-dimethyl-1,3-oxazol-5-yl)acetamide
CID 110680031
4,4,4-trifluoro-N-[(2-fluorophenyl)methyl]-3-hydroxy-3-(5-methylfuran-2-yl)butanamide
CID 110883209
N-[(2-chlorophenyl)methyl]-3-oxo-3-phenylpropanamide
CID 619799
N-[(2-chlorophenyl)methyl]-2-(2,5-dimethylpyrazol-3-yl)acetamide
CID 110851373
2-(1-benzothiophen-3-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 46261254

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 47801553) is N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc(C(O)(CC(=O)NCc2ccccc2Cl)C(F)(F)F)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is GZVSXTMNMYGWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N2O2S/c1-9-8-24-13(21-9)14(23,15(17,18)19)6-12(22)20-7-10-4-2-3-5-11(10)16/h2-5,8,23H,6-7H2,1H3,(H,20,22).
What are the key properties of N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 378.80 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 47801553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).