N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide

C17H19F3N2O4 — CID 91275168

IUPACN-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide
SMILESCc1ccc(NC2C(C(=O)NOCC(O)CO)=CCC(F)=C2F)c(F)c1
InChIInChI=1S/C17H19F3N2O4/c1-9-2-5-14(13(19)6-9)21-16-11(3-4-12(18)15(16)20)17(25)22-26-8-10(24)7-23/h2-3,5-6,10,16,21,23-24H,4,7-8H2,1H3,(H,22,25)
InChIKeyAHPRBEILNMRLPG-UHFFFAOYSA-N
MW372.34 g/mol
LogP1.80
Rot. Bonds7

About N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide

N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide (PubChem CID 91275168) has the molecular formula C17H19F3N2O4 and a molecular weight of 372.34 g/mol. Its IUPAC name is N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide
PubChem CID91275168
Molecular FormulaC17H19F3N2O4
Molecular Weight372.34 g/mol
Exact Mass372.13
IUPAC NameN-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide
SMILESCc1ccc(NC2C(C(=O)NOCC(O)CO)=CCC(F)=C2F)c(F)c1
InChIInChI=1S/C17H19F3N2O4/c1-9-2-5-14(13(19)6-9)21-16-11(3-4-12(18)15(16)20)17(25)22-26-8-10(24)7-23/h2-3,5-6,10,16,21,23-24H,4,7-8H2,1H3,(H,22,25)
InChIKeyAHPRBEILNMRLPG-UHFFFAOYSA-N
XLogP1.80
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)benzamide;ethane
CID 143815087
N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-methylanilino)-5-methylthieno[2,3-b]pyridine-3-carboxamide
CID 142476290
N-(2,3-dihydroxypropoxy)-7-(2-fluoro-4-methylanilino)-6-methyl-5-oxo-2,3-dihydro-1H-indolizine-8-carboxamide;ethane
CID 143806427
5-acetyl-N-[(2S)-2,3-dihydroxypropoxy]-2-(2-fluoro-4-methylanilino)-4-propan-2-ylthiophene-3-carboxamide
CID 167133101
N-(2,3-dihydroxypropoxy)-4-fluoro-5-(2-fluoro-4-methylanilino)-1,3-benzoxazole-6-carboxamide
CID 123631940
N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-methylanilino)-5-[(E)-2-hydroxyethoxyiminomethyl]benzamide
CID 143019240
5-acetyl-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74403119
2-fluoro-4-methyl-N-(2-methylpropoxy)benzamide
CID 115409670
5-bromo-N-(2,3-dihydroxypropoxy)-4-fluoro-2-(2-fluoro-4-iodoanilino)benzamide
CID 22286479
6-(2-fluoro-4-methylanilino)-N-(2-hydroxybutoxy)-5-methyl-4-oxofuro[3,2-c]pyridine-7-carboxamide
CID 123636689
5-acetyl-N-(2,3-dihydroxypropoxy)-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxamide
CID 74402613
ethane;3-(2-fluoro-4-methylanilino)-N-(2-hydroxypropoxy)-2-methyl-1-oxo-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carboxamide
CID 144761820

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide?
The IUPAC name of N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide (CID 91275168) is N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide?
The canonical SMILES for N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide is Cc1ccc(NC2C(C(=O)NOCC(O)CO)=CCC(F)=C2F)c(F)c1.
What is the InChIKey of N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide?
The InChIKey is AHPRBEILNMRLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O4/c1-9-2-5-14(13(19)6-9)21-16-11(3-4-12(18)15(16)20)17(25)22-26-8-10(24)7-23/h2-3,5-6,10,16,21,23-24H,4,7-8H2,1H3,(H,22,25).
What are the key properties of N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide?
N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide has a molecular weight of 372.34 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropoxy)-4,5-difluoro-6-(2-fluoro-4-methylanilino)cyclohexa-1,4-diene-1-carboxamide is sourced from PubChem (CID 91275168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).