2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide

C26H21ClF4N4O2 — CID 67503476

IUPAC2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3
InChIInChI=1S/C26H21ClF4N4O2/c1-25(2)12-16-21-19(33-24(35(21)3)34-20-17(27)8-5-9-18(20)28)11-15(22(16)37-25)23(36)32-14-7-4-6-13(10-14)26(29,30)31/h4-11H,12H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyFDSXGLMEHAVMED-UHFFFAOYSA-N
MW532.93 g/mol
LogP7.09
Rot. Bonds4

About 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide

2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503476) has the molecular formula C26H21ClF4N4O2 and a molecular weight of 532.93 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503476
Molecular FormulaC26H21ClF4N4O2
Molecular Weight532.93 g/mol
Exact Mass532.13
IUPAC Name2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide
SMILESCn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3
InChIInChI=1S/C26H21ClF4N4O2/c1-25(2)12-16-21-19(33-24(35(21)3)34-20-17(27)8-5-9-18(20)28)11-15(22(16)37-25)23(36)32-14-7-4-6-13(10-14)26(29,30)31/h4-11H,12H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyFDSXGLMEHAVMED-UHFFFAOYSA-N
XLogP7.09
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.93
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide (CID 67503476) is 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide is Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is FDSXGLMEHAVMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N4O2/c1-25(2)12-16-21-19(33-24(35(21)3)34-20-17(27)8-5-9-18(20)28)11-15(22(16)37-25)23(36)32-14-7-4-6-13(10-14)26(29,30)31/h4-11H,12H2,1-3H3,(H,32,36)(H,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 532.93 g/mol, XLogP of 7.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-1,7,7-trimethyl-N-[3-(trifluoromethyl)phenyl]-8H-furo[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).