oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine

C23H24F3N3O5 — CID 171557967

IUPACoxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccccc2)cc1.OC1CCOCC1O
InChIInChI=1S/C13H10O2.C5H4F3N3.C5H10O3/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;6-5(7,8)3-1-10-2-4(9)11-3;6-4-1-2-8-3-5(4)7/h1-9H,(H,14,15);1-2H,(H2,9,11);4-7H,1-3H2
InChIKeyQMBVVXMIMYJIPD-UHFFFAOYSA-N
MW479.46 g/mol
LogP3.26
Rot. Bonds2

About oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine

oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557967) has the molecular formula C23H24F3N3O5 and a molecular weight of 479.46 g/mol. Its IUPAC name is oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Nameoxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557967
Molecular FormulaC23H24F3N3O5
Molecular Weight479.46 g/mol
Exact Mass479.17
IUPAC Nameoxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccccc2)cc1.OC1CCOCC1O
InChIInChI=1S/C13H10O2.C5H4F3N3.C5H10O3/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;6-5(7,8)3-1-10-2-4(9)11-3;6-4-1-2-8-3-5(4)7/h1-9H,(H,14,15);1-2H,(H2,9,11);4-7H,1-3H2
InChIKeyQMBVVXMIMYJIPD-UHFFFAOYSA-N
XLogP3.26
TPSA138.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-amino-6-[(4R)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118045508
4-(3-Amino-6-(4-(benzoyloxy)-3,3-difluorocyclohexyl)pyrazin-2-yl)-2-fluorobenzoic acid
CID 118045782
4-[3-amino-6-[(1S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118054588
4-[3-amino-6-[(1S,4S)-4-benzoyloxy-3,3-difluorocyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid
CID 118056081
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
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-[4-[(3,4-Dihydroxyoxan-2-yl)methylcarbamoyl]phenyl]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171556940
4-[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]benzoic acid
CID 171556971
3-[4-[(2R,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]phenyl]propanoic acid
CID 171556974
4-[[4-[(3S,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-1-carbonyl]phenyl]methyl]benzoic acid
CID 171557021
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

Frequently Asked Questions

What is the IUPAC name of oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171557967) is oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(O)c1ccc(-c2ccccc2)cc1.OC1CCOCC1O.
What is the InChIKey of oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is QMBVVXMIMYJIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O2.C5H4F3N3.C5H10O3/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;6-5(7,8)3-1-10-2-4(9)11-3;6-4-1-2-8-3-5(4)7/h1-9H,(H,14,15);1-2H,(H2,9,11);4-7H,1-3H2.
What are the key properties of oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 479.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-3,4-diol;4-phenylbenzoic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).