N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide

C21H17ClF3N3O2 — CID 155962297

IUPACN-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide
SMILESCC(NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H17ClF3N3O2/c1-13(15-7-8-16(17(22)9-15)21(23,24)25)28-20(29)18-10-27-19(11-26-18)30-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyTYMOEGARVWRYGR-UHFFFAOYSA-N
MW435.83 g/mol
LogP5.22
Rot. Bonds6

About N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide

N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide (PubChem CID 155962297) has the molecular formula C21H17ClF3N3O2 and a molecular weight of 435.83 g/mol. Its IUPAC name is N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide
PubChem CID155962297
Molecular FormulaC21H17ClF3N3O2
Molecular Weight435.83 g/mol
Exact Mass435.10
IUPAC NameN-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide
SMILESCC(NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C21H17ClF3N3O2/c1-13(15-7-8-16(17(22)9-15)21(23,24)25)28-20(29)18-10-27-19(11-26-18)30-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,28,29)
InChIKeyTYMOEGARVWRYGR-UHFFFAOYSA-N
XLogP5.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.83
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-phenylmethoxy-N-[1-[3-(trifluoromethylsulfanyl)phenyl]ethyl]pyrazine-2-carboxamide
CID 155962292
5-phenylmethoxy-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrazine-2-carboxamide
CID 155956166
N-(4-fluoro-2-methylphenyl)-5-phenylmethoxypyrazine-2-carboxamide
CID 154863196
5-phenylmethoxy-N-[3-[3-(trifluoromethyl)phenyl]propyl]pyrazine-2-carboxamide
CID 155962309
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]benzamide
CID 793526
5-chloro-N-[1-(3-fluorophenyl)ethyl]pyrazine-2-carboxamide
CID 107236590
N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide
CID 167756159
5-[1-(4-ethylphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120684793
5-[1-(3-ethoxyphenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685225
5-bromo-N-(1-phenylethyl)pyrazine-2-carboxamide
CID 112520266
5-(aminomethyl)-N-[(1R)-1-phenylethyl]pyridine-2-carboxamide
CID 107863938
N-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-2-(trifluoromethyl)benzamide
CID 2573137

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide?
The IUPAC name of N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide (CID 155962297) is N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide?
The canonical SMILES for N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide is CC(NC(=O)c1cnc(OCc2ccccc2)cn1)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide?
The InChIKey is TYMOEGARVWRYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2/c1-13(15-7-8-16(17(22)9-15)21(23,24)25)28-20(29)18-10-27-19(11-26-18)30-12-14-5-3-2-4-6-14/h2-11,13H,12H2,1H3,(H,28,29).
What are the key properties of N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide?
N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide has a molecular weight of 435.83 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-chloro-4-(trifluoromethyl)phenyl]ethyl]-5-phenylmethoxypyrazine-2-carboxamide is sourced from PubChem (CID 155962297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).