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

C25H18ClF5N4O2 — CID 56970444

IUPAC2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C25H18ClF5N4O2/c1-24(2)10-13-19-18(33-23(34-19)35-20-15(26)4-3-5-17(20)28)9-12(21(13)37-24)22(36)32-11-6-7-16(27)14(8-11)25(29,30)31/h3-9H,10H2,1-2H3,(H,32,36)(H2,33,34,35)
InChIKeyRNSBVQNXRDUTET-UHFFFAOYSA-N
MW536.89 g/mol
LogP7.22
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 56970444) has the molecular formula C25H18ClF5N4O2 and a molecular weight of 536.89 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-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-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID56970444
Molecular FormulaC25H18ClF5N4O2
Molecular Weight536.89 g/mol
Exact Mass536.10
IUPAC Name2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C25H18ClF5N4O2/c1-24(2)10-13-19-18(33-23(34-19)35-20-15(26)4-3-5-17(20)28)9-12(21(13)37-24)22(36)32-11-6-7-16(27)14(8-11)25(29,30)31/h3-9H,10H2,1-2H3,(H,32,36)(H2,33,34,35)
InChIKeyRNSBVQNXRDUTET-UHFFFAOYSA-N
XLogP7.22
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 57.22
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)-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-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 56970444) is 2-(2-chloro-6-fluoroanilino)-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-fluoroanilino)-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-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is RNSBVQNXRDUTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF5N4O2/c1-24(2)10-13-19-18(33-23(34-19)35-20-15(26)4-3-5-17(20)28)9-12(21(13)37-24)22(36)32-11-6-7-16(27)14(8-11)25(29,30)31/h3-9H,10H2,1-2H3,(H,32,36)(H2,33,34,35).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 536.89 g/mol, XLogP of 7.22, 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)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-7,7-dimethyl-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 56970444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).