2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

C26H22ClF3N4O2 — CID 67503311

IUPAC2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4ccc(C(F)(F)F)cc4)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C26H22ClF3N4O2/c1-13-5-4-6-18(27)20(13)33-24-32-19-11-16(22-17(21(19)34-24)12-25(2,3)36-22)23(35)31-15-9-7-14(8-10-15)26(28,29)30/h4-11H,12H2,1-3H3,(H,31,35)(H2,32,33,34)
InChIKeyPNOFEIGKVWGILL-UHFFFAOYSA-N
MW514.94 g/mol
LogP7.25
Rot. Bonds4

About 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503311) has the molecular formula C26H22ClF3N4O2 and a molecular weight of 514.94 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503311
Molecular FormulaC26H22ClF3N4O2
Molecular Weight514.94 g/mol
Exact Mass514.14
IUPAC Name2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4ccc(C(F)(F)F)cc4)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C26H22ClF3N4O2/c1-13-5-4-6-18(27)20(13)33-24-32-19-11-16(22-17(21(19)34-24)12-25(2,3)36-22)23(35)31-15-9-7-14(8-10-15)26(28,29)30/h4-11H,12H2,1-3H3,(H,31,35)(H2,32,33,34)
InChIKeyPNOFEIGKVWGILL-UHFFFAOYSA-N
XLogP7.25
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 57.25
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)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503311) is 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is Cc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4ccc(C(F)(F)F)cc4)cc2[nH]1)OC(C)(C)C3.
What is the InChIKey of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is PNOFEIGKVWGILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N4O2/c1-13-5-4-6-18(27)20(13)33-24-32-19-11-16(22-17(21(19)34-24)12-25(2,3)36-22)23(35)31-15-9-7-14(8-10-15)26(28,29)30/h4-11H,12H2,1-3H3,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-methylanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 514.94 g/mol, XLogP of 7.25, 4 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)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).