4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

C23H23F3N2O4 — CID 38457345

IUPAC4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C23H23F3N2O4/c24-23(25,26)13-27-22(30)17-5-1-16(2-6-17)12-28(18-7-8-18)21(29)10-4-15-3-9-19-20(11-15)32-14-31-19/h1-3,5-6,9,11,18H,4,7-8,10,12-14H2,(H,27,30)
InChIKeySOPDPKIPIPQAEJ-UHFFFAOYSA-N
MW448.44 g/mol
LogP3.83
Rot. Bonds8

About 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide

4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 38457345) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID38457345
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESO=C(NCC(F)(F)F)c1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C2CC2)cc1
InChIInChI=1S/C23H23F3N2O4/c24-23(25,26)13-27-22(30)17-5-1-16(2-6-17)12-28(18-7-8-18)21(29)10-4-15-3-9-19-20(11-15)32-14-31-19/h1-3,5-6,9,11,18H,4,7-8,10,12-14H2,(H,27,30)
InChIKeySOPDPKIPIPQAEJ-UHFFFAOYSA-N
XLogP3.83
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexyl-3-phenylpropanamide
CID 42723798
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 124853194
1-(1,3-benzodioxol-5-ylmethyl)-1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2,2,2-trifluoroethyl)urea
CID 95762529
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-(3,4-dimethoxyphenyl)propanamide
CID 39738565
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 46613009
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2,2-dimethylpropanamide
CID 42724635
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42723918
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
4-[[cyclopropyl-[(4-nitrophenyl)methyl]amino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 43065729
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60647375
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide (CID 38457345) is 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is O=C(NCC(F)(F)F)c1ccc(CN(C(=O)CCc2ccc3c(c2)OCO3)C2CC2)cc1.
What is the InChIKey of 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SOPDPKIPIPQAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c24-23(25,26)13-27-22(30)17-5-1-16(2-6-17)12-28(18-7-8-18)21(29)10-4-15-3-9-19-20(11-15)32-14-31-19/h1-3,5-6,9,11,18H,4,7-8,10,12-14H2,(H,27,30).
What are the key properties of 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 448.44 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,3-benzodioxol-5-yl)propanoyl-cyclopropylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 38457345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).