N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

C18H22F3N3O2S — CID 3510390

IUPACN-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCOC(C)(C)CCn1cc(NC(=O)CSc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H22F3N3O2S/c1-17(2,26-3)7-8-24-11-14(10-22-24)23-16(25)12-27-15-6-4-5-13(9-15)18(19,20)21/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,25)
InChIKeyFLIKCRQQUWCAHD-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.45
Rot. Bonds8

About N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 3510390) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID3510390
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC NameN-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESCOC(C)(C)CCn1cc(NC(=O)CSc2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C18H22F3N3O2S/c1-17(2,26-3)7-8-24-11-14(10-22-24)23-16(25)12-27-15-6-4-5-13(9-15)18(19,20)21/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,25)
InChIKeyFLIKCRQQUWCAHD-UHFFFAOYSA-N
XLogP4.45
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 3510390) is N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is COC(C)(C)CCn1cc(NC(=O)CSc2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is FLIKCRQQUWCAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-17(2,26-3)7-8-24-11-14(10-22-24)23-16(25)12-27-15-6-4-5-13(9-15)18(19,20)21/h4-6,9-11H,7-8,12H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 401.45 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 3510390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).