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

C23H15ClF4N4O3 — CID 71748098

IUPAC2-(2-chloro-6-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2
InChIInChI=1S/C23H15ClF4N4O3/c24-14-5-2-6-15(25)17(14)31-22-30-16-10-13(19-20(18(16)32-22)35-8-7-34-19)21(33)29-12-4-1-3-11(9-12)23(26,27)28/h1-6,9-10H,7-8H2,(H,29,33)(H2,30,31,32)
InChIKeyGIAWUHZNAPQHGD-UHFFFAOYSA-N
MW506.84 g/mol
LogP6.14
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 71748098) has the molecular formula C23H15ClF4N4O3 and a molecular weight of 506.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[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-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID71748098
Molecular FormulaC23H15ClF4N4O3
Molecular Weight506.84 g/mol
Exact Mass506.08
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2
InChIInChI=1S/C23H15ClF4N4O3/c24-14-5-2-6-15(25)17(14)31-22-30-16-10-13(19-20(18(16)32-22)35-8-7-34-19)21(33)29-12-4-1-3-11(9-12)23(26,27)28/h1-6,9-10H,7-8H2,(H,29,33)(H2,30,31,32)
InChIKeyGIAWUHZNAPQHGD-UHFFFAOYSA-N
XLogP6.14
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 56.14
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-[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-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 71748098) is 2-(2-chloro-6-fluoroanilino)-N-[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-[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-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OCCO2.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is GIAWUHZNAPQHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF4N4O3/c24-14-5-2-6-15(25)17(14)31-22-30-16-10-13(19-20(18(16)32-22)35-8-7-34-19)21(33)29-12-4-1-3-11(9-12)23(26,27)28/h1-6,9-10H,7-8H2,(H,29,33)(H2,30,31,32).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 506.84 g/mol, XLogP of 6.14, 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-[3-(trifluoromethyl)phenyl]-7,8-dihydro-3H-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 71748098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).