4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen

C25H23FN2O4 — CID 158648339

IUPAC4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
SMILESCNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2F)cc1.[H][H]
InChIInChI=1S/C25H21FN2O4.H2/c1-27-23(29)16-4-2-15(3-5-16)19-13-18(7-8-20(19)26)28-24(30)25(10-11-25)17-6-9-21-22(12-17)32-14-31-21;/h2-9,12-13H,10-11,14H2,1H3,(H,27,29)(H,28,30);1H
InChIKeyIBFZWMGGNUNPBX-UHFFFAOYSA-N
MW434.47 g/mol
LogP4.50
Rot. Bonds5

About 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen (PubChem CID 158648339) has the molecular formula C25H23FN2O4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
PubChem CID158648339
Molecular FormulaC25H23FN2O4
Molecular Weight434.47 g/mol
Exact Mass434.16
IUPAC Name4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen
SMILESCNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2F)cc1.[H][H]
InChIInChI=1S/C25H21FN2O4.H2/c1-27-23(29)16-4-2-15(3-5-16)19-13-18(7-8-20(19)26)28-24(30)25(10-11-25)17-6-9-21-22(12-17)32-14-31-21;/h2-9,12-13H,10-11,14H2,1H3,(H,27,29)(H,28,30);1H
InChIKeyIBFZWMGGNUNPBX-UHFFFAOYSA-N
XLogP4.50
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-methylbenzamide
CID 59206628
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-[4-(hydroxymethyl)phenyl]phenyl]cyclopropane-1-carboxamide
CID 59206232
1-(1,3-benzodioxol-5-yl)-N-[4-fluoro-3-(4-sulfamoylphenyl)phenyl]cyclopropane-1-carboxamide
CID 59206874
3-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-fluorobenzoic acid
CID 59206233
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzoic acid
CID 59206051
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-ethylbenzamide
CID 59206879
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157165514
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159486588
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]benzoic acid
CID 59205934
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-tert-butylphenyl]-N-[2-(dimethylamino)ethyl]benzamide;molecular hydrogen
CID 161094076
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]benzamide;molecular hydrogen
CID 161400233

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen?
The IUPAC name of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen (CID 158648339) is 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen.
What is the SMILES notation for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen?
The canonical SMILES for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen is CNC(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)ccc2F)cc1.[H][H].
What is the InChIKey of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen?
The InChIKey is IBFZWMGGNUNPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O4.H2/c1-27-23(29)16-4-2-15(3-5-16)19-13-18(7-8-20(19)26)28-24(30)25(10-11-25)17-6-9-21-22(12-17)32-14-31-21;/h2-9,12-13H,10-11,14H2,1H3,(H,27,29)(H,28,30);1H.
What are the key properties of 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen?
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen has a molecular weight of 434.47 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-fluorophenyl]-N-methylbenzamide;molecular hydrogen is sourced from PubChem (CID 158648339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).