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

C14H21F3N2O2S — CID 51099890

IUPACN-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)NCCC(C)(C)C)C(F)(F)F)n1
InChIInChI=1S/C14H21F3N2O2S/c1-9-8-22-11(19-9)13(21,14(15,16)17)7-10(20)18-6-5-12(2,3)4/h8,21H,5-7H2,1-4H3,(H,18,20)
InChIKeyJTMPHNRVZXGTIE-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.14
Rot. Bonds5

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

N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 51099890) has the molecular formula C14H21F3N2O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID51099890
Molecular FormulaC14H21F3N2O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC NameN-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc(C(O)(CC(=O)NCCC(C)(C)C)C(F)(F)F)n1
InChIInChI=1S/C14H21F3N2O2S/c1-9-8-22-11(19-9)13(21,14(15,16)17)7-10(20)18-6-5-12(2,3)4/h8,21H,5-7H2,1-4H3,(H,18,20)
InChIKeyJTMPHNRVZXGTIE-UHFFFAOYSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 51099890) is N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc(C(O)(CC(=O)NCCC(C)(C)C)C(F)(F)F)n1.
What is the InChIKey of N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is JTMPHNRVZXGTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2S/c1-9-8-22-11(19-9)13(21,14(15,16)17)7-10(20)18-6-5-12(2,3)4/h8,21H,5-7H2,1-4H3,(H,18,20).
What are the key properties of N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 338.40 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 51099890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).