N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

C26H27FN2O4 — CID 157165514

IUPACN-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1F.[H][H].[H][H]
InChIInChI=1S/C26H23FN2O4.2H2/c1-15-3-6-19(13-20(15)17-4-7-22(21(27)11-17)28-16(2)30)29-25(31)26(9-10-26)18-5-8-23-24(12-18)33-14-32-23;;/h3-8,11-13H,9-10,14H2,1-2H3,(H,28,30)(H,29,31);2*1H
InChIKeyAMWBISSIFORWHY-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.65
Rot. Bonds5

About N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen

N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (PubChem CID 157165514) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
PubChem CID157165514
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC NameN-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
SMILESCC(=O)Nc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1F.[H][H].[H][H]
InChIInChI=1S/C26H23FN2O4.2H2/c1-15-3-6-19(13-20(15)17-4-7-22(21(27)11-17)28-16(2)30)29-25(31)26(9-10-26)18-5-8-23-24(12-18)33-14-32-23;;/h3-8,11-13H,9-10,14H2,1-2H3,(H,28,30)(H,29,31);2*1H
InChIKeyAMWBISSIFORWHY-UHFFFAOYSA-N
XLogP5.65
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen with MolForge

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Related Compounds

N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992
1-(1,3-benzodioxol-5-yl)-N-[3-(4-hydroxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206865
1-(1,3-benzodioxol-5-yl)-N-(4-methyl-3-phenylphenyl)cyclopropane-1-carboxamide
CID 59206481
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-5-methylbenzoic acid;molecular hydrogen
CID 161340639
N-[5-[4-(acetamidomethyl)phenyl]-2-fluoro-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 158937440
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206683
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-(propan-2-ylsulfamoyl)phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 162127444
1-(1,3-benzodioxol-5-yl)-N-[4-methyl-3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159855045
N-[3-[4-acetamido-2-(trifluoromethyl)phenyl]-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 59206252
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen (CID 157165514) is N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is CC(=O)Nc1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2C)cc1F.[H][H].[H][H].
What is the InChIKey of N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
The InChIKey is AMWBISSIFORWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O4.2H2/c1-15-3-6-19(13-20(15)17-4-7-22(21(27)11-17)28-16(2)30)29-25(31)26(9-10-26)18-5-8-23-24(12-18)33-14-32-23;;/h3-8,11-13H,9-10,14H2,1-2H3,(H,28,30)(H,29,31);2*1H.
What are the key properties of N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen?
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen has a molecular weight of 450.51 g/mol, XLogP of 5.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 157165514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).