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

C24H16ClF5N4O3 — CID 71766070

IUPAC2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c21)OCCO3
InChIInChI=1S/C24H16ClF5N4O3/c1-34-19-17(32-23(34)33-18-15(25)3-2-4-16(18)27)10-14(20-21(19)37-6-5-36-20)22(35)31-13-8-11(24(28,29)30)7-12(26)9-13/h2-4,7-10H,5-6H2,1H3,(H,31,35)(H,32,33)
InChIKeyHOTSVKDMIYWWIY-UHFFFAOYSA-N
MW538.86 g/mol
LogP6.29
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 71766070) has the molecular formula C24H16ClF5N4O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID71766070
Molecular FormulaC24H16ClF5N4O3
Molecular Weight538.86 g/mol
Exact Mass538.08
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c21)OCCO3
InChIInChI=1S/C24H16ClF5N4O3/c1-34-19-17(32-23(34)33-18-15(25)3-2-4-16(18)27)10-14(20-21(19)37-6-5-36-20)22(35)31-13-8-11(24(28,29)30)7-12(26)9-13/h2-4,7-10H,5-6H2,1H3,(H,31,35)(H,32,33)
InChIKeyHOTSVKDMIYWWIY-UHFFFAOYSA-N
XLogP6.29
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 71766070) is 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c21)OCCO3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is HOTSVKDMIYWWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF5N4O3/c1-34-19-17(32-23(34)33-18-15(25)3-2-4-16(18)27)10-14(20-21(19)37-6-5-36-20)22(35)31-13-8-11(24(28,29)30)7-12(26)9-13/h2-4,7-10H,5-6H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 538.86 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-N-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 71766070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).