N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

C14H11ClF4N2O2S — CID 47801579

IUPACN-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)Nc2ccc(F)c(Cl)c2)C(F)(F)F)n1
InChIInChI=1S/C14H11ClF4N2O2S/c1-7-6-24-12(20-7)13(23,14(17,18)19)5-11(22)21-8-2-3-10(16)9(15)4-8/h2-4,6,23H,5H2,1H3,(H,21,22)
InChIKeyXYSVSMMSSIZYJZ-UHFFFAOYSA-N
MW382.77 g/mol
LogP4.02
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide

N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 47801579) has the molecular formula C14H11ClF4N2O2S and a molecular weight of 382.77 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID47801579
Molecular FormulaC14H11ClF4N2O2S
Molecular Weight382.77 g/mol
Exact Mass382.02
IUPAC NameN-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)Nc2ccc(F)c(Cl)c2)C(F)(F)F)n1
InChIInChI=1S/C14H11ClF4N2O2S/c1-7-6-24-12(20-7)13(23,14(17,18)19)5-11(22)21-8-2-3-10(16)9(15)4-8/h2-4,6,23H,5H2,1H3,(H,21,22)
InChIKeyXYSVSMMSSIZYJZ-UHFFFAOYSA-N
XLogP4.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4,4-trifluoro-3-hydroxy-N-(2-hydroxy-4-methylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47840722
3-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]butanoic acid
CID 119221645
1-[[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]amino]cyclopentane-1-carboxylic acid
CID 119176829
N-(3-chloro-4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 46622493
4,4,4-trifluoro-3-hydroxy-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-(4-methyl-1,3-thiazol-2-yl)butanamide
CID 47841743
N-(3-chloro-4-fluorophenyl)-2-(4-methyl-1,3-thiazol-5-yl)acetamide
CID 110679697
N-(3-chloro-4-fluorophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 46339411
(3R)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 95761924
4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 47802762
2-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 710279
3-chloro-4-fluoro-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]aniline
CID 94280499
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 1055725

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 47801579) is N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc(C(O)(CC(=O)Nc2ccc(F)c(Cl)c2)C(F)(F)F)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is XYSVSMMSSIZYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N2O2S/c1-7-6-24-12(20-7)13(23,14(17,18)19)5-11(22)21-8-2-3-10(16)9(15)4-8/h2-4,6,23H,5H2,1H3,(H,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 382.77 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 47801579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).