4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen

C29H29F3N2O4 — CID 158969538

IUPAC4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)cc1.[H][H]
InChIInChI=1S/C29H27F3N2O4.H2/c1-3-34(4-2)26(35)19-7-5-18(6-8-19)20-13-22(29(30,31)32)15-23(14-20)33-27(36)28(11-12-28)21-9-10-24-25(16-21)38-17-37-24;/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,33,36);1H
InChIKeyJNPYJAHXKJHDAL-UHFFFAOYSA-N
MW526.56 g/mol
LogP6.50
Rot. Bonds7

About 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen

4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen (PubChem CID 158969538) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen.

Molecular Properties

Compound Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen
PubChem CID158969538
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Name4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen
SMILESCCN(CC)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)cc1.[H][H]
InChIInChI=1S/C29H27F3N2O4.H2/c1-3-34(4-2)26(35)19-7-5-18(6-8-19)20-13-22(29(30,31)32)15-23(14-20)33-27(36)28(11-12-28)21-9-10-24-25(16-21)38-17-37-24;/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,33,36);1H
InChIKeyJNPYJAHXKJHDAL-UHFFFAOYSA-N
XLogP6.50
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[3-(3-chlorophenyl)-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 158797173
1-(1,3-benzodioxol-5-yl)-N-[3-[3-(dimethylsulfamoyl)phenyl]-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 161163136
3-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59206914
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N,N-diethylbenzamide
CID 59206718
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propanoylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 158326032
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-propan-2-ylphenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159486588
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-N-(cyclopropylmethyl)-N-propylbenzamide;molecular hydrogen
CID 159197699
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(trifluoromethoxy)phenyl]-N,N-dimethylbenzamide
CID 59206348
4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-[4-(dimethylcarbamoyl)phenyl]-N,N-dimethylbenzamide
CID 59207017
ethyl 4-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]benzoate
CID 113198969
1-(1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 59206609
4-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-(cyanomethyl)phenyl]-N,N-dimethylbenzamide;molecular hydrogen
CID 159128226

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen?
The IUPAC name of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen (CID 158969538) is 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen.
What is the SMILES notation for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen?
The canonical SMILES for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen is CCN(CC)C(=O)c1ccc(-c2cc(NC(=O)C3(c4ccc5c(c4)OCO5)CC3)cc(C(F)(F)F)c2)cc1.[H][H].
What is the InChIKey of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen?
The InChIKey is JNPYJAHXKJHDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N2O4.H2/c1-3-34(4-2)26(35)19-7-5-18(6-8-19)20-13-22(29(30,31)32)15-23(14-20)33-27(36)28(11-12-28)21-9-10-24-25(16-21)38-17-37-24;/h5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,33,36);1H.
What are the key properties of 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen?
4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen has a molecular weight of 526.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-5-(trifluoromethyl)phenyl]-N,N-diethylbenzamide;molecular hydrogen is sourced from PubChem (CID 158969538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).