N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

C13H17F3N2O3S — CID 119037667

IUPACN-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCOCCC(CO)NC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N2O3S/c1-21-5-4-10(7-19)18-11(20)8-22-12-3-2-9(6-17-12)13(14,15)16/h2-3,6,10,19H,4-5,7-8H2,1H3,(H,18,20)
InChIKeyKIGRZHMUEORHKP-UHFFFAOYSA-N
MW338.35 g/mol
LogP1.71
Rot. Bonds8

About N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide

N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (PubChem CID 119037667) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
PubChem CID119037667
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC NameN-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
SMILESCOCCC(CO)NC(=O)CSc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C13H17F3N2O3S/c1-21-5-4-10(7-19)18-11(20)8-22-12-3-2-9(6-17-12)13(14,15)16/h2-3,6,10,19H,4-5,7-8H2,1H3,(H,18,20)
InChIKeyKIGRZHMUEORHKP-UHFFFAOYSA-N
XLogP1.71
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55364493
2-(methylamino)-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propan-1-ol
CID 64806386
N-(3-hydroxy-4-methylpentyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 111460902
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
N-[2-(4-chlorophenoxy)ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 35149223
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
N-(4-fluorophenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 2824729
3-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]propanoic acid
CID 119140122
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
N-(4-hydroxycyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 78794481
2-(cyclopropylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butan-1-ol
CID 64805558
N-(4-ethylcyclohexyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 112817234

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide (CID 119037667) is N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is COCCC(CO)NC(=O)CSc1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is KIGRZHMUEORHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-21-5-4-10(7-19)18-11(20)8-22-12-3-2-9(6-17-12)13(14,15)16/h2-3,6,10,19H,4-5,7-8H2,1H3,(H,18,20).
What are the key properties of N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide?
N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 338.35 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-4-methoxybutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 119037667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).