3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid

C19H25F2N5O5 — CID 174217838

IUPAC3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
SMILESCCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)n(C)c2=O)C1.O=CO
InChIInChI=1S/C18H23F2N5O3.CH2O2/c1-3-25-8-4-5-11(10-25)21-15-17(27)24(2)16(23-22-15)13-7-6-12(9-14(13)26)28-18(19)20;2-1-3/h6-7,9,11,18,26H,3-5,8,10H2,1-2H3,(H,21,22);1H,(H,2,3)/t11-;/m1./s1
InChIKeyXDGACEWIQSQEET-RFVHGSKJSA-N
MW441.44 g/mol
LogP1.75
Rot. Bonds6

About 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid

3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid (PubChem CID 174217838) has the molecular formula C19H25F2N5O5 and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
PubChem CID174217838
Molecular FormulaC19H25F2N5O5
Molecular Weight441.44 g/mol
Exact Mass441.18
IUPAC Name3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid
SMILESCCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)n(C)c2=O)C1.O=CO
InChIInChI=1S/C18H23F2N5O3.CH2O2/c1-3-25-8-4-5-11(10-25)21-15-17(27)24(2)16(23-22-15)13-7-6-12(9-14(13)26)28-18(19)20;2-1-3/h6-7,9,11,18,26H,3-5,8,10H2,1-2H3,(H,21,22);1H,(H,2,3)/t11-;/m1./s1
InChIKeyXDGACEWIQSQEET-RFVHGSKJSA-N
XLogP1.75
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-6-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-5-one;2,2,2-trifluoroacetic acid
CID 174227768
3-(2-hydroxy-4-prop-1-ynylphenyl)-4-methyl-6-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 171545313
3-(4-ethynyl-2-hydroxyphenyl)-4-methyl-6-[[(3R)-1-(trideuteriomethyl)piperidin-3-yl]amino]-1,2,4-triazin-5-one
CID 177304697
2-[4-[[(3S)-1-ethylpiperidin-3-yl]amino]-7-methylphthalazin-1-yl]-5-methylsulfonylphenol
CID 177308718
2-[5-(aminomethyl)-6-[(1-butylpiperidin-3-yl)amino]-4-methylpyridazin-3-yl]-5-(trifluoromethoxy)phenol;ethyl formate
CID 178140282
5-[[6-[4-(difluoromethoxy)-2-hydroxyphenyl]-4-(hydroxymethyl)-5-methylpyridazin-3-yl]amino]-1-methylpiperidine-2-carboxylic acid
CID 178140487
4-[(3R)-3-[[4-carbamoyl-6-(2-hydroxy-4-methoxyphenyl)-5-methylpyridazin-3-yl]amino]piperidin-1-yl]butanoic acid
CID 178140809
6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one
CID 176690371
5-chloro-2-[8-[(1-ethylpiperidin-3-yl)amino]imidazo[1,2-d][1,2,4]triazin-5-yl]-4-methylphenol
CID 177182518
N-(1-ethylpiperidin-3-yl)-2-hydroxy-4-methoxybenzamide
CID 61151217
formic acid;5-methoxy-2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]phenol
CID 175599345
6-[(3-hydroxy-3-methylcyclobutyl)amino]-3-[2-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-1,2,4-triazin-5-one
CID 166125195

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid (CID 174217838) is 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid is CCN1CCC[C@@H](Nc2nnc(-c3ccc(OC(F)F)cc3O)n(C)c2=O)C1.O=CO.
What is the InChIKey of 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid?
The InChIKey is XDGACEWIQSQEET-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H23F2N5O3.CH2O2/c1-3-25-8-4-5-11(10-25)21-15-17(27)24(2)16(23-22-15)13-7-6-12(9-14(13)26)28-18(19)20;2-1-3/h6-7,9,11,18,26H,3-5,8,10H2,1-2H3,(H,21,22);1H,(H,2,3)/t11-;/m1./s1.
What are the key properties of 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid?
3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid has a molecular weight of 441.44 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-2-hydroxyphenyl]-6-[[(3R)-1-ethylpiperidin-3-yl]amino]-4-methyl-1,2,4-triazin-5-one;formic acid is sourced from PubChem (CID 174217838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).