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

C19H22F3N5O6 — CID 171557366

IUPAC4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O6.C5H4F3N3/c17-10-5-6-22-11(12(10)18)7-15-14(21)16-9-3-1-8(2-4-9)13(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,10-12,17-18H,5-7H2,(H,19,20)(H2,15,16,21);1-2H,(H2,9,11)
InChIKeyDTBAKTBNTLPBGW-UHFFFAOYSA-N
MW473.41 g/mol
LogP1.09
Rot. Bonds4

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

4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine (PubChem CID 171557366) has the molecular formula C19H22F3N5O6 and a molecular weight of 473.41 g/mol. Its IUPAC name is 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine.

Molecular Properties

Compound Name4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
PubChem CID171557366
Molecular FormulaC19H22F3N5O6
Molecular Weight473.41 g/mol
Exact Mass473.15
IUPAC Name4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine
SMILESNc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H18N2O6.C5H4F3N3/c17-10-5-6-22-11(12(10)18)7-15-14(21)16-9-3-1-8(2-4-9)13(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,10-12,17-18H,5-7H2,(H,19,20)(H2,15,16,21);1-2H,(H2,9,11)
InChIKeyDTBAKTBNTLPBGW-UHFFFAOYSA-N
XLogP1.09
TPSA179.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.41
LogP ≤ 51.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3,4-dihydroxyoxan-2-yl)methylamino]acetic acid;6-(trifluoromethyl)pyrazin-2-amine
CID 171556862
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]pyridine-3-carboxamide;ethane;6-(trifluoromethyl)pyrazin-2-amine
CID 176953241
2-[(2-methylidenepyrrolidin-1-yl)methyl]oxan-3-ol;6-(trifluoromethyl)pyrazin-2-amine
CID 177015828
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyridine-3-carboxamide
CID 171557176
N-[(3,4-dihydroxyoxan-2-yl)methyl]-6-phenylpyridine-3-carboxamide
CID 171556730
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea
CID 176953237
N-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]-2-[3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 134050686
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-(oxolan-2-ylmethyl)urea
CID 72922007
N-[(3,4-dihydroxyoxan-2-yl)methyl]pyrimidine-2-carboxamide
CID 171557478
4-(cyclooctylcarbamoylamino)benzoic acid
CID 61181422
1-cyclohexyl-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 134039404

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The IUPAC name of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine (CID 171557366) is 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine.
What is the SMILES notation for 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The canonical SMILES for 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine is Nc1cncc(C(F)(F)F)n1.O=C(NCC1OCCC(O)C1O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
The InChIKey is DTBAKTBNTLPBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6.C5H4F3N3/c17-10-5-6-22-11(12(10)18)7-15-14(21)16-9-3-1-8(2-4-9)13(19)20;6-5(7,8)3-1-10-2-4(9)11-3/h1-4,10-12,17-18H,5-7H2,(H,19,20)(H2,15,16,21);1-2H,(H2,9,11).
What are the key properties of 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine?
4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine has a molecular weight of 473.41 g/mol, XLogP of 1.09, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dihydroxyoxan-2-yl)methylcarbamoylamino]benzoic acid;6-(trifluoromethyl)pyrazin-2-amine is sourced from PubChem (CID 171557366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).