4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine

C19H21F3N4O6 — CID 171558289

IUPAC4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(C(=O)NCC2OCCC(O)C2O)cc1
InChIInChI=1S/C14H17NO6.C5H4F3N3/c16-10-5-6-21-11(12(10)17)7-15-13(18)8-1-3-9(4-2-8)14(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,10-12,16-17H,5-7H2,(H,15,18)(H,19,20);1-2H,(H2,9,11)
InChIKeyZOUUUXVEVYXZSM-UHFFFAOYSA-N
MW458.39 g/mol
LogP0.70
Rot. Bonds4

About 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine

4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558289) has the molecular formula C19H21F3N4O6 and a molecular weight of 458.39 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558289
Molecular FormulaC19H21F3N4O6
Molecular Weight458.39 g/mol
Exact Mass458.14
IUPAC Name4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(C(=O)NCC2OCCC(O)C2O)cc1
InChIInChI=1S/C14H17NO6.C5H4F3N3/c16-10-5-6-21-11(12(10)17)7-15-13(18)8-1-3-9(4-2-8)14(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,10-12,16-17H,5-7H2,(H,15,18)(H,19,20);1-2H,(H2,9,11)
InChIKeyZOUUUXVEVYXZSM-UHFFFAOYSA-N
XLogP0.70
TPSA167.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839
4-[5-Amino-6-[4-(morpholine-4-carbonyl)phenyl]pyrazin-2-yl]benzoic acid
CID 172433259
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-(2-hydroxy-2-phenylethyl)benzamide
CID 118045841
[4-(3-Hydroxyoxetan-3-yl)phenyl]-[4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]piperidin-1-yl]methanone
CID 164533410
4-[4-[[4-[[(2R,3R,4R)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 167221457
7-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]-9-oxofluorene-2-carboxylic acid
CID 167221466
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]phenyl]benzoic acid
CID 167221481
4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoyl]benzoic acid
CID 167221741
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepine-7-carboxamide
CID 167221949
4-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]benzoic acid
CID 170982665
N-[(3,4-dihydroxyoxan-2-yl)methyl]-4-phenylbenzamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556590
4-N-[(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl)methyl]benzene-1,4-dicarboxamide;6-(trifluoromethyl)pyrazin-2-amine
CID 171556611

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171558289) is 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(C(=O)NCC2OCCC(O)C2O)cc1.
What is the InChIKey of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is ZOUUUXVEVYXZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6.C5H4F3N3/c16-10-5-6-21-11(12(10)17)7-15-13(18)8-1-3-9(4-2-8)14(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,10-12,16-17H,5-7H2,(H,15,18)(H,19,20);1-2H,(H2,9,11).
What are the key properties of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 458.39 g/mol, XLogP of 0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).