N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide

C19H16F5N3O2S — CID 167756159

IUPACN-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide
SMILESO=C(NCc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1
InChIInChI=1S/C19H16F5N3O2S/c20-30(21,22,23,24)16-8-6-14(7-9-16)10-27-19(28)17-11-26-18(12-25-17)29-13-15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H,27,28)
InChIKeyDQCCNDFBCVNJMI-UHFFFAOYSA-N
MW445.41 g/mol
LogP5.64
Rot. Bonds7

About N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide

N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide (PubChem CID 167756159) has the molecular formula C19H16F5N3O2S and a molecular weight of 445.41 g/mol. Its IUPAC name is N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide
PubChem CID167756159
Molecular FormulaC19H16F5N3O2S
Molecular Weight445.41 g/mol
Exact Mass445.09
IUPAC NameN-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide
SMILESO=C(NCc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1
InChIInChI=1S/C19H16F5N3O2S/c20-30(21,22,23,24)16-8-6-14(7-9-16)10-27-19(28)17-11-26-18(12-25-17)29-13-15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H,27,28)
InChIKeyDQCCNDFBCVNJMI-UHFFFAOYSA-N
XLogP5.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.41
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

pentafluoro-(6-phenylmethoxy-3-pyridinyl)-λ6-sulfane
CID 132571637
N-benzyl-5-(benzylamino)pyrazine-2-carboxamide
CID 109279637
5-phenylmethoxy-N-[3-[3-(trifluoromethyl)phenyl]propyl]pyrazine-2-carboxamide
CID 155962309
5-phenylmethoxy-N-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrazine-2-carboxamide
CID 155956166
N-benzyl-2-[[4-[[2-(benzylcarbamoyl)phenoxy]methyl]phenyl]methoxy]benzamide
CID 101339913
N-(4-fluoro-2-methylphenyl)-5-phenylmethoxypyrazine-2-carboxamide
CID 154863196
N-[(4-fluorophenyl)methyl]-2-phenylmethoxyquinoline-4-carboxamide
CID 22578001
5-(aminomethyl)-N-benzylpyridine-2-carboxamide
CID 55230776
N-benzyl-2-[(4-methylphenyl)methoxy]quinoline-4-carboxamide
CID 22578030
5-anilino-N-benzylpyridine-2-carboxamide
CID 109187879
N-benzyl-5-(2-methoxyanilino)pyrazine-2-carboxamide
CID 109279734
N-[(4-phenoxyphenyl)methyl]pyrazine-2-carboxamide
CID 110793747

Frequently Asked Questions

What is the IUPAC name of N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide?
The IUPAC name of N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide (CID 167756159) is N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide.
What is the SMILES notation for N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide?
The canonical SMILES for N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide is O=C(NCc1ccc(S(F)(F)(F)(F)F)cc1)c1cnc(OCc2ccccc2)cn1.
What is the InChIKey of N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide?
The InChIKey is DQCCNDFBCVNJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F5N3O2S/c20-30(21,22,23,24)16-8-6-14(7-9-16)10-27-19(28)17-11-26-18(12-25-17)29-13-15-4-2-1-3-5-15/h1-9,11-12H,10,13H2,(H,27,28).
What are the key properties of N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide?
N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide has a molecular weight of 445.41 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methyl]-5-phenylmethoxypyrazine-2-carboxamide is sourced from PubChem (CID 167756159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).