2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide

C23H14ClF5N4O3 — CID 71765923

IUPAC2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2
InChIInChI=1S/C23H14ClF5N4O3/c24-13-2-1-3-15(26)17(13)32-22-31-16-9-11(19-20(18(16)33-22)36-7-6-35-19)21(34)30-10-4-5-14(25)12(8-10)23(27,28)29/h1-5,8-9H,6-7H2,(H,30,34)(H2,31,32,33)
InChIKeyFHKJUWSZNJHMSD-UHFFFAOYSA-N
MW524.83 g/mol
LogP6.28
Rot. Bonds4

About 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 71765923) has the molecular formula C23H14ClF5N4O3 and a molecular weight of 524.83 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID71765923
Molecular FormulaC23H14ClF5N4O3
Molecular Weight524.83 g/mol
Exact Mass524.07
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2
InChIInChI=1S/C23H14ClF5N4O3/c24-13-2-1-3-15(26)17(13)32-22-31-16-9-11(19-20(18(16)33-22)36-7-6-35-19)21(34)30-10-4-5-14(25)12(8-10)23(27,28)29/h1-5,8-9H,6-7H2,(H,30,34)(H2,31,32,33)
InChIKeyFHKJUWSZNJHMSD-UHFFFAOYSA-N
XLogP6.28
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.83
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 71765923) is 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is FHKJUWSZNJHMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClF5N4O3/c24-13-2-1-3-15(26)17(13)32-22-31-16-9-11(19-20(18(16)33-22)36-7-6-35-19)21(34)30-10-4-5-14(25)12(8-10)23(27,28)29/h1-5,8-9H,6-7H2,(H,30,34)(H2,31,32,33).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 524.83 g/mol, XLogP of 6.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 71765923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).