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

C26H21ClF4N4O2 — CID 56970656

IUPAC2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OC(C)(C)C2
InChIInChI=1S/C26H21ClF4N4O2/c1-12-9-13(26(29,30)31)7-8-18(12)32-23(36)14-10-19-20(15-11-25(2,3)37-22(14)15)34-24(33-19)35-21-16(27)5-4-6-17(21)28/h4-10H,11H2,1-3H3,(H,32,36)(H2,33,34,35)
InChIKeyIGHAUGKWUXJQHG-UHFFFAOYSA-N
MW532.93 g/mol
LogP7.39
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 56970656) has the molecular formula C26H21ClF4N4O2 and a molecular weight of 532.93 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID56970656
Molecular FormulaC26H21ClF4N4O2
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCc1cc(C(F)(F)F)ccc1NC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OC(C)(C)C2
InChIInChI=1S/C26H21ClF4N4O2/c1-12-9-13(26(29,30)31)7-8-18(12)32-23(36)14-10-19-20(15-11-25(2,3)37-22(14)15)34-24(33-19)35-21-16(27)5-4-6-17(21)28/h4-10H,11H2,1-3H3,(H,32,36)(H2,33,34,35)
InChIKeyIGHAUGKWUXJQHG-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-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 56970656) is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is Cc1cc(C(F)(F)F)ccc1NC(=O)c1cc2[nH]c(Nc3c(F)cccc3Cl)nc2c2c1OC(C)(C)C2.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is IGHAUGKWUXJQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N4O2/c1-12-9-13(26(29,30)31)7-8-18(12)32-23(36)14-10-19-20(15-11-25(2,3)37-22(14)15)34-24(33-19)35-21-16(27)5-4-6-17(21)28/h4-10H,11H2,1-3H3,(H,32,36)(H2,33,34,35).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-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-fluoroanilino)-7,7-dimethyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 56970656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).