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

C25H25ClF4N4O3 — CID 71766653

IUPAC2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NCC3CCC(C(F)(F)F)CC3)c3c(c21)OCCO3
InChIInChI=1S/C25H25ClF4N4O3/c1-34-20-18(32-24(34)33-19-16(26)3-2-4-17(19)27)11-15(21-22(20)37-10-9-36-21)23(35)31-12-13-5-7-14(8-6-13)25(28,29)30/h2-4,11,13-14H,5-10,12H2,1H3,(H,31,35)(H,32,33)
InChIKeyBJOJSLMTLOYNFA-UHFFFAOYSA-N
MW540.95 g/mol
LogP5.98
Rot. Bonds5

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

2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (PubChem CID 71766653) has the molecular formula C25H25ClF4N4O3 and a molecular weight of 540.95 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-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]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
PubChem CID71766653
Molecular FormulaC25H25ClF4N4O3
Molecular Weight540.95 g/mol
Exact Mass540.16
IUPAC Name2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NCC3CCC(C(F)(F)F)CC3)c3c(c21)OCCO3
InChIInChI=1S/C25H25ClF4N4O3/c1-34-20-18(32-24(34)33-19-16(26)3-2-4-17(19)27)11-15(21-22(20)37-10-9-36-21)23(35)31-12-13-5-7-14(8-6-13)25(28,29)30/h2-4,11,13-14H,5-10,12H2,1H3,(H,31,35)(H,32,33)
InChIKeyBJOJSLMTLOYNFA-UHFFFAOYSA-N
XLogP5.98
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.95
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-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]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide (CID 71766653) is 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-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]methyl]-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]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)NCC3CCC(C(F)(F)F)CC3)c3c(c21)OCCO3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
The InChIKey is BJOJSLMTLOYNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF4N4O3/c1-34-20-18(32-24(34)33-19-16(26)3-2-4-17(19)27)11-15(21-22(20)37-10-9-36-21)23(35)31-12-13-5-7-14(8-6-13)25(28,29)30/h2-4,11,13-14H,5-10,12H2,1H3,(H,31,35)(H,32,33).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-1-methyl-N-[[4-(trifluoromethyl)cyclohexyl]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide has a molecular weight of 540.95 g/mol, XLogP of 5.98, 5 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]methyl]-7,8-dihydro-[1,4]dioxino[2,3-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 71766653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).