2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine

C21H25F3N4O7 — CID 171558367

IUPAC2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)COc1cccc(CC(=O)NCC2OCCC(O)C2O)c1
InChIInChI=1S/C16H21NO7.C5H4F3N3/c18-12-4-5-23-13(16(12)22)8-17-14(19)7-10-2-1-3-11(6-10)24-9-15(20)21;6-5(7,8)3-1-10-2-4(9)11-3/h1-3,6,12-13,16,18,22H,4-5,7-9H2,(H,17,19)(H,20,21);1-2H,(H2,9,11)
InChIKeyIAPAWPPILOIVAC-UHFFFAOYSA-N
MW502.45 g/mol
LogP0.40
Rot. Bonds7

About 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine

2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171558367) has the molecular formula C21H25F3N4O7 and a molecular weight of 502.45 g/mol. Its IUPAC name is 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171558367
Molecular FormulaC21H25F3N4O7
Molecular Weight502.45 g/mol
Exact Mass502.17
IUPAC Name2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(O)COc1cccc(CC(=O)NCC2OCCC(O)C2O)c1
InChIInChI=1S/C16H21NO7.C5H4F3N3/c18-12-4-5-23-13(16(12)22)8-17-14(19)7-10-2-1-3-11(6-10)24-9-15(20)21;6-5(7,8)3-1-10-2-4(9)11-3/h1-3,6,12-13,16,18,22H,4-5,7-9H2,(H,17,19)(H,20,21);1-2H,(H2,9,11)
InChIKeyIAPAWPPILOIVAC-UHFFFAOYSA-N
XLogP0.40
TPSA177.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 167221486
2-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxymethyl]phenoxy]acetic acid
CID 167221970
2-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 167222029
2-[4-[[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]methyl]phenoxy]-N-methylacetamide
CID 167222097
2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetic acid
CID 170982711
(2,3,5,6-tetrafluorophenyl) 2-[4-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171400138
methyl 4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoate
CID 171556610
tert-butyl 2-[4-[2-[[(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]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557440
4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]phenyl]benzoic acid
CID 171557688
tert-butyl 2-[3-[2-[[(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]methylamino]-2-oxoethyl]phenoxy]acetate
CID 171557945
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-2-[3-(2-hydroxyethoxy)phenyl]acetamide
CID 171558018
N-[6-[4-[4-[4-(2-aminoethyl)-2-iodophenoxy]phenoxy]butylamino]spiro[3.3]heptan-2-yl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 176306935

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171558367) is 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(O)COc1cccc(CC(=O)NCC2OCCC(O)C2O)c1.
What is the InChIKey of 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is IAPAWPPILOIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO7.C5H4F3N3/c18-12-4-5-23-13(16(12)22)8-17-14(19)7-10-2-1-3-11(6-10)24-9-15(20)21;6-5(7,8)3-1-10-2-4(9)11-3/h1-3,6,12-13,16,18,22H,4-5,7-9H2,(H,17,19)(H,20,21);1-2H,(H2,9,11).
What are the key properties of 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine?
2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 502.45 g/mol, XLogP of 0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(3,4-dihydroxyoxan-2-yl)methylamino]-2-oxoethyl]phenoxy]acetic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171558367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).