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

C26H21ClF4N4O2 — CID 67503542

IUPAC2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C26H21ClF4N4O2/c1-12-5-4-6-17(27)20(12)34-24-33-19-10-14(22-15(21(19)35-24)11-25(2,3)37-22)23(36)32-13-7-8-18(28)16(9-13)26(29,30)31/h4-10H,11H2,1-3H3,(H,32,36)(H2,33,34,35)
InChIKeyNMAXOPDWQJADOX-UHFFFAOYSA-N
MW532.93 g/mol
LogP7.39
Rot. Bonds4

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

2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503542) has the molecular formula C26H21ClF4N4O2 and a molecular weight of 532.93 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503542
Molecular FormulaC26H21ClF4N4O2
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc2[nH]1)OC(C)(C)C3
InChIInChI=1S/C26H21ClF4N4O2/c1-12-5-4-6-17(27)20(12)34-24-33-19-10-14(22-15(21(19)35-24)11-25(2,3)37-22)23(36)32-13-7-8-18(28)16(9-13)26(29,30)31/h4-10H,11H2,1-3H3,(H,32,36)(H2,33,34,35)
InChIKeyNMAXOPDWQJADOX-UHFFFAOYSA-N
XLogP7.39
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.93
LogP ≤ 57.39
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-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503542) is 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is Cc1cccc(Cl)c1Nc1nc2c3c(c(C(=O)Nc4ccc(F)c(C(F)(F)F)c4)cc2[nH]1)OC(C)(C)C3.
What is the InChIKey of 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is NMAXOPDWQJADOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N4O2/c1-12-5-4-6-17(27)20(12)34-24-33-19-10-14(22-15(21(19)35-24)11-25(2,3)37-22)23(36)32-13-7-8-18(28)16(9-13)26(29,30)31/h4-10H,11H2,1-3H3,(H,32,36)(H2,33,34,35).
What are the key properties of 2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-methylanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 532.93 g/mol, XLogP of 7.39, 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)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).