5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide

C21H18F3N3O2S — CID 155962292

IUPAC5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2S/c1-14(16-8-5-9-17(10-16)30-21(22,23)24)27-20(28)18-11-26-19(12-25-18)29-13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,27,28)
InChIKeyUGTFOMUPWPLACR-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.16
Rot. Bonds7

About 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide

5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide (PubChem CID 155962292) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide
PubChem CID155962292
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide
SMILESCC(NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(SC(F)(F)F)c1
InChIInChI=1S/C21H18F3N3O2S/c1-14(16-8-5-9-17(10-16)30-21(22,23)24)27-20(28)18-11-26-19(12-25-18)29-13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,27,28)
InChIKeyUGTFOMUPWPLACR-UHFFFAOYSA-N
XLogP5.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 155962297
N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrimidine-4-carboxamide
CID 159606767
5-phenylmethoxy-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrazine-2-carboxamide
CID 155956166
5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685225
5-chloro-N-[1-(3-fluorophenyl)ethyl]pyrazine-2-carboxamide
CID 107236590
N-(4-fluoro-2-methylphenyl)-5-phenylmethoxypyrazine-2-carboxamide
CID 154863196
5-bromo-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 112520266
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
(S)-2-methyl-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]propane-2-sulfinamide
CID 67510383
N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 167756159
5-(diethylamino)-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 109280789
5-(aminomethyl)-N-[(1R)-1-phenylethyl]pyridine-2-carboxamide
CID 107863938

Frequently Asked Questions

What is the IUPAC name of 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide?
The IUPAC name of 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide (CID 155962292) is 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide is CC(NC(=O)c1cnc(OCc2ccccc2)cn1)c1cccc(SC(F)(F)F)c1.
What is the InChIKey of 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide?
The InChIKey is UGTFOMUPWPLACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c1-14(16-8-5-9-17(10-16)30-21(22,23)24)27-20(28)18-11-26-19(12-25-18)29-13-15-6-3-2-4-7-15/h2-12,14H,13H2,1H3,(H,27,28).
What are the key properties of 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide?
5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 155962292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).