2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

C26H22ClF3N4O2 — CID 67503727

IUPAC2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4cc(C(F)F)ccc4F)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C26H22ClF3N4O2/c1-12-5-4-6-16(27)20(12)33-25-32-19-10-14(22-15(21(19)34-25)11-26(2,3)36-22)24(35)31-18-9-13(23(29)30)7-8-17(18)28/h4-10,23H,11H2,1-3H3,(H,31,35)(H2,32,33,34)
InChIKeyBINMTHFSOVKPHG-UHFFFAOYSA-N
MW514.94 g/mol
LogP7.31
Rot. Bonds5

About 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503727) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503727
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4cc(C(F)F)ccc4F)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C26H22ClF3N4O2/c1-12-5-4-6-16(27)20(12)33-25-32-19-10-14(22-15(21(19)34-25)11-26(2,3)36-22)24(35)31-18-9-13(23(29)30)7-8-17(18)28/h4-10,23H,11H2,1-3H3,(H,31,35)(H2,32,33,34)
InChIKeyBINMTHFSOVKPHG-UHFFFAOYSA-N
XLogP7.31
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503727) is 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is Cc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4cc(C(F)F)ccc4F)cc2[nH]1)OC(C)(C)C3.
What is the InChIKey of 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is BINMTHFSOVKPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-12-5-4-6-16(27)20(12)33-25-32-19-10-14(22-15(21(19)34-25)11-26(2,3)36-22)24(35)31-18-9-13(23(29)30)7-8-17(18)28/h4-10,23H,11H2,1-3H3,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 514.94 g/mol, XLogP of 7.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylanilino)-N-[5-(difluoromethyl)-2-fluorophenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).