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

C14H21F3N2O2S — CID 95156304

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@](O)(CC(=O)NCCCC(C)C)C(F)(F)F)n1
InChIInChI=1S/C14H21F3N2O2S/c1-9(2)5-4-6-18-11(20)7-13(21,14(15,16)17)12-19-10(3)8-22-12/h8-9,21H,4-7H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyXWFQDFAOLJEYAE-CYBMUJFWSA-N
MW338.40 g/mol
LogP3.14
Rot. Bonds7

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

(3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 95156304) has the molecular formula C14H21F3N2O2S and a molecular weight of 338.40 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID95156304
Molecular FormulaC14H21F3N2O2S
Molecular Weight338.40 g/mol
Exact Mass338.13
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1csc([C@](O)(CC(=O)NCCCC(C)C)C(F)(F)F)n1
InChIInChI=1S/C14H21F3N2O2S/c1-9(2)5-4-6-18-11(20)7-13(21,14(15,16)17)12-19-10(3)8-22-12/h8-9,21H,4-7H2,1-3H3,(H,18,20)/t13-/m1/s1
InChIKeyXWFQDFAOLJEYAE-CYBMUJFWSA-N
XLogP3.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide (CID 95156304) is (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide is Cc1csc([C@](O)(CC(=O)NCCCC(C)C)C(F)(F)F)n1.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is XWFQDFAOLJEYAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21F3N2O2S/c1-9(2)5-4-6-18-11(20)7-13(21,14(15,16)17)12-19-10(3)8-22-12/h8-9,21H,4-7H2,1-3H3,(H,18,20)/t13-/m1/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide?
(3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 338.40 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxy-N-(4-methylpentyl)-3-(4-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 95156304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).