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

C24H23ClF4N4O3 — CID 71766365

IUPAC2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c3c(c21)OCCO3
InChIInChI=1S/C24H23ClF4N4O3/c1-33-19-17(31-23(33)32-18-15(25)3-2-4-16(18)26)11-14(20-21(19)36-10-9-35-20)22(34)30-13-7-5-12(6-8-13)24(27,28)29/h2-4,11-13H,5-10H2,1H3,(H,30,34)(H,31,32)
InChIKeyWXTZJNZDFWXKDS-UHFFFAOYSA-N
MW526.92 g/mol
LogP5.73
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 71766365) has the molecular formula C24H23ClF4N4O3 and a molecular weight of 526.92 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID71766365
Molecular FormulaC24H23ClF4N4O3
Molecular Weight526.92 g/mol
Exact Mass526.14
IUPAC Name2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c3c(c21)OCCO3
InChIInChI=1S/C24H23ClF4N4O3/c1-33-19-17(31-23(33)32-18-15(25)3-2-4-16(18)26)11-14(20-21(19)36-10-9-35-20)22(34)30-13-7-5-12(6-8-13)24(27,28)29/h2-4,11-13H,5-10H2,1H3,(H,30,34)(H,31,32)
InChIKeyWXTZJNZDFWXKDS-UHFFFAOYSA-N
XLogP5.73
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.92
LogP ≤ 55.73
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)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 71766365) is 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NC3CCC(C(F)(F)F)CC3)c3c(c21)OCCO3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is WXTZJNZDFWXKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF4N4O3/c1-33-19-17(31-23(33)32-18-15(25)3-2-4-16(18)26)11-14(20-21(19)36-10-9-35-20)22(34)30-13-7-5-12(6-8-13)24(27,28)29/h2-4,11-13H,5-10H2,1H3,(H,30,34)(H,31,32).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 526.92 g/mol, XLogP of 5.73, 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)-1-methyl-N-[4-(trifluoromethyl)cyclohexyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 71766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).