4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine

C21H31F3N4O5S — CID 171558745

IUPAC4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine
SMILESC.CC.Nc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(SNCC2OCCC(O)C2O)cc1
InChIInChI=1S/C13H17NO5S.C5H4F3N3.C2H6.CH4/c15-10-5-6-19-11(12(10)16)7-14-20-9-3-1-8(2-4-9)13(17)18;6-5(7,8)3-1-10-2-4(9)11-3;1-2;/h1-4,10-12,14-16H,5-7H2,(H,17,18);1-2H,(H2,9,11);1-2H3;1H4
InChIKeyRYCQOQOMLHTHIO-UHFFFAOYSA-N
MW508.56 g/mol
LogP3.23
Rot. Bonds5

About 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine

4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558745) has the molecular formula C21H31F3N4O5S and a molecular weight of 508.56 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558745
Molecular FormulaC21H31F3N4O5S
Molecular Weight508.56 g/mol
Exact Mass508.20
IUPAC Name4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine
SMILESC.CC.Nc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(SNCC2OCCC(O)C2O)cc1
InChIInChI=1S/C13H17NO5S.C5H4F3N3.C2H6.CH4/c15-10-5-6-19-11(12(10)16)7-14-20-9-3-1-8(2-4-9)13(17)18;6-5(7,8)3-1-10-2-4(9)11-3;1-2;/h1-4,10-12,14-16H,5-7H2,(H,17,18);1-2H,(H2,9,11);1-2H3;1H4
InChIKeyRYCQOQOMLHTHIO-UHFFFAOYSA-N
XLogP3.23
TPSA150.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.56
LogP ≤ 53.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]benzoic acid
CID 171556698
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylsulfamoyl]benzoic acid
CID 171556799
methyl 4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoate
CID 171556927
4-[4-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171556940
4-[[(3aS,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methylsulfamoyl]benzoic acid
CID 171557098
4-[2-[[(2R,3R,5R)-4-ethyl-3-hydroxy-4-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]ethyl]benzoic acid
CID 171557157
4-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methylamino]sulfanylbenzoic acid;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 171557462
4-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]benzoic acid
CID 171557513
Oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171557967
4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 171558203
4-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171558289

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine (CID 171558745) is 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine is C.CC.Nc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(SNCC2OCCC(O)C2O)cc1.
What is the InChIKey of 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is RYCQOQOMLHTHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S.C5H4F3N3.C2H6.CH4/c15-10-5-6-19-11(12(10)16)7-14-20-9-3-1-8(2-4-9)13(17)18;6-5(7,8)3-1-10-2-4(9)11-3;1-2;/h1-4,10-12,14-16H,5-7H2,(H,17,18);1-2H,(H2,9,11);1-2H3;1H4.
What are the key properties of 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine?
4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 508.56 g/mol, XLogP of 3.23, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyoxan-2-yl)methylamino]sulfanylbenzoic acid;ethane;methane;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).