6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide

C16H9ClF4N2O4 — CID 10179392

IUPAC6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=O)c1cc2c(cc1Cl)OCO2)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF4N2O4/c17-10-5-13-12(26-6-27-13)4-8(10)14(24)23-15(25)22-7-1-2-11(18)9(3-7)16(19,20)21/h1-5H,6H2,(H2,22,23,24,25)
InChIKeyAGBAXUAZKOSLFN-UHFFFAOYSA-N
MW404.70 g/mol
LogP4.19
Rot. Bonds2

About 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide

6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 10179392) has the molecular formula C16H9ClF4N2O4 and a molecular weight of 404.70 g/mol. Its IUPAC name is 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide
PubChem CID10179392
Molecular FormulaC16H9ClF4N2O4
Molecular Weight404.70 g/mol
Exact Mass404.02
IUPAC Name6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC(=O)c1cc2c(cc1Cl)OCO2)Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H9ClF4N2O4/c17-10-5-13-12(26-6-27-13)4-8(10)14(24)23-15(25)22-7-1-2-11(18)9(3-7)16(19,20)21/h1-5H,6H2,(H2,22,23,24,25)
InChIKeyAGBAXUAZKOSLFN-UHFFFAOYSA-N
XLogP4.19
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-difluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]benzamide
CID 23276641
2-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 61227663
N-(1,3-benzodioxol-5-yl)-2,4-dichloro-5-fluorobenzamide
CID 9191596
6-amino-2,2-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 168943128
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
1-[4-(1,3-benzodioxol-5-yloxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11510714
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
2,5-difluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzamide
CID 28560319
N-[(3,4-dichlorophenyl)carbamoyl]-1,3-benzodioxole-5-carboxamide
CID 10291634
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-fluorophenyl)urea
CID 46860085
1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)urea
CID 6468432
N-(1,3-benzodioxol-5-ylcarbamoyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]formamide
CID 22245951

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide (CID 10179392) is 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide is O=C(NC(=O)c1cc2c(cc1Cl)OCO2)Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is AGBAXUAZKOSLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF4N2O4/c17-10-5-13-12(26-6-27-13)4-8(10)14(24)23-15(25)22-7-1-2-11(18)9(3-7)16(19,20)21/h1-5H,6H2,(H2,22,23,24,25).
What are the key properties of 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide?
6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 404.70 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10179392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).