N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide

C27H23Cl2F2NO3 — CID 20792193

IUPACN-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCCCC1)c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C27H23Cl2F2NO3/c28-17-9-12-21(22(29)13-17)27(16-7-10-18(30)11-8-16)34-24-14-20(23(31)15-25(24)35-27)26(33)32-19-5-3-1-2-4-6-19/h7-15,19H,1-6H2,(H,32,33)
InChIKeyCIEVTAZBBXOFKK-UHFFFAOYSA-N
MW518.39 g/mol
LogP7.40
Rot. Bonds4

About N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide

N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 20792193) has the molecular formula C27H23Cl2F2NO3 and a molecular weight of 518.39 g/mol. Its IUPAC name is N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
PubChem CID20792193
Molecular FormulaC27H23Cl2F2NO3
Molecular Weight518.39 g/mol
Exact Mass517.10
IUPAC NameN-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCCCCC1)c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2
InChIInChI=1S/C27H23Cl2F2NO3/c28-17-9-12-21(22(29)13-17)27(16-7-10-18(30)11-8-16)34-24-14-20(23(31)15-25(24)35-27)26(33)32-19-5-3-1-2-4-6-19/h7-15,19H,1-6H2,(H,32,33)
InChIKeyCIEVTAZBBXOFKK-UHFFFAOYSA-N
XLogP7.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.39
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 22475053
[2-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-6-fluoro-1,3-benzodioxol-5-yl]-pyrrolidin-1-ylmethanone
CID 22475100
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
4-chloro-N-cycloheptyl-2-fluorobenzamide
CID 26002204
[2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxol-5-yl] N-(oxolan-2-ylmethyl)carbamate
CID 69149536
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-chloro-N-[2-(cycloheptylamino)ethyl]-2-fluorobenzamide
CID 81486156
N-(azepan-4-yl)-2,4-dichlorobenzamide
CID 105058883
N-cyclobutyl-2,4-difluorobenzamide
CID 70247338
4,5-dichloro-1-N,2-N-dicyclohexylbenzene-1,2-dicarboxamide
CID 23880547
2,5-dichloro-N-[1-(4-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108554571
5-chloro-N-cyclohexyl-2-hydrazinylbenzamide
CID 62237687

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide (CID 20792193) is N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide is O=C(NC1CCCCCC1)c1cc2c(cc1F)OC(c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2.
What is the InChIKey of N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is CIEVTAZBBXOFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F2NO3/c28-17-9-12-21(22(29)13-17)27(16-7-10-18(30)11-8-16)34-24-14-20(23(31)15-25(24)35-27)26(33)32-19-5-3-1-2-4-6-19/h7-15,19H,1-6H2,(H,32,33).
What are the key properties of N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide?
N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 518.39 g/mol, XLogP of 7.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(2,4-dichlorophenyl)-6-fluoro-2-(4-fluorophenyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 20792193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).