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

C25H19ClF4N4O2 — CID 67502417

IUPAC2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C25H19ClF4N4O2/c1-24(2)11-15-19-18(32-23(33-19)34-20-16(26)4-3-5-17(20)27)10-14(21(15)36-24)22(35)31-13-8-6-12(7-9-13)25(28,29)30/h3-10H,11H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeySMUHRFNGPGEYHA-UHFFFAOYSA-N
MW518.90 g/mol
LogP7.08
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67502417) has the molecular formula C25H19ClF4N4O2 and a molecular weight of 518.90 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67502417
Molecular FormulaC25H19ClF4N4O2
Molecular Weight518.90 g/mol
Exact Mass518.11
IUPAC Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C25H19ClF4N4O2/c1-24(2)11-15-19-18(32-23(33-19)34-20-16(26)4-3-5-17(20)27)10-14(21(15)36-24)22(35)31-13-8-6-12(7-9-13)25(28,29)30/h3-10H,11H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeySMUHRFNGPGEYHA-UHFFFAOYSA-N
XLogP7.08
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.90
LogP ≤ 57.08
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-[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-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67502417) is 2-(2-chloro-6-fluoroanilino)-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-fluoroanilino)-7,7-dimethyl-N-[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-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is SMUHRFNGPGEYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O2/c1-24(2)11-15-19-18(32-23(33-19)34-20-16(26)4-3-5-17(20)27)10-14(21(15)36-24)22(35)31-13-8-6-12(7-9-13)25(28,29)30/h3-10H,11H2,1-2H3,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 518.90 g/mol, XLogP of 7.08, 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-[4-(trifluoromethyl)phenyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67502417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).