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

C25H25F3N4O6 — CID 171556940

IUPAC4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccc(C(=O)NCC3OCCC(O)C3O)cc2)cc1
InChIInChI=1S/C20H21NO6.C5H4F3N3/c22-16-9-10-27-17(18(16)23)11-21-19(24)14-5-1-12(2-6-14)13-3-7-15(8-4-13)20(25)26;6-5(7,8)3-1-10-2-4(9)11-3/h1-8,16-18,22-23H,9-11H2,(H,21,24)(H,25,26);1-2H,(H2,9,11)
InChIKeyCWBIOKWXQDQQDO-UHFFFAOYSA-N
MW534.49 g/mol
LogP2.37
Rot. Bonds5

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

4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171556940) has the molecular formula C25H25F3N4O6 and a molecular weight of 534.49 g/mol. Its IUPAC name is 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171556940
Molecular FormulaC25H25F3N4O6
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Name4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccc(C(=O)NCC3OCCC(O)C3O)cc2)cc1
InChIInChI=1S/C20H21NO6.C5H4F3N3/c22-16-9-10-27-17(18(16)23)11-21-19(24)14-5-1-12(2-6-14)13-3-7-15(8-4-13)20(25)26;6-5(7,8)3-1-10-2-4(9)11-3/h1-8,16-18,22-23H,9-11H2,(H,21,24)(H,25,26);1-2H,(H2,9,11)
InChIKeyCWBIOKWXQDQQDO-UHFFFAOYSA-N
XLogP2.37
TPSA167.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.49
LogP ≤ 52.37
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-[(1S)-1-(3-fluorophenyl)-2-hydroxyethyl]benzamide
CID 118045255
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-fluoro-5-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118045325
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045642
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-N-[(1S)-1-[3-(difluoromethyl)-5-fluorophenyl]-2-hydroxyethyl]-2-fluorobenzamide
CID 118045957
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(1S)-1-[3-(fluoromethyl)phenyl]-2-hydroxyethyl]benzamide
CID 118046529
4-[3-amino-6-(2-hydroxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118045210
4-[3-amino-6-(oxan-4-yl)pyrazin-2-yl]-2-fluoro-N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 118045839
4-[3-amino-6-(2-ethoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046332
4-[3-amino-6-(2-methoxyethyl)pyrazin-2-yl]-2-fluoro-N-[(1S)-2-hydroxy-1-phenylethyl]benzamide
CID 118046741
methyl 4-[5-amino-6-[3-fluoro-4-[[(1S)-2-hydroxy-1-phenylethyl]carbamoyl]phenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118054642
US10167279, Example 302
CID 134609383
4-[5-Amino-6-[4-(morpholine-4-carbonyl)phenyl]pyrazin-2-yl]benzoic acid
CID 172433259

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171556940) is 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccc(C(=O)NCC3OCCC(O)C3O)cc2)cc1.
What is the InChIKey of 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is CWBIOKWXQDQQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6.C5H4F3N3/c22-16-9-10-27-17(18(16)23)11-21-19(24)14-5-1-12(2-6-14)13-3-7-15(8-4-13)20(25)26;6-5(7,8)3-1-10-2-4(9)11-3/h1-8,16-18,22-23H,9-11H2,(H,21,24)(H,25,26);1-2H,(H2,9,11).
What are the key properties of 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 534.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171556940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).