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

C24H18ClF4N5O2 — CID 67503560

IUPAC2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)nc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C24H18ClF4N5O2/c1-23(2)9-13-18-16(32-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)31-11-6-7-17(30-10-11)24(27,28)29/h3-8,10H,9H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeyVUBYSZWISXHYQL-UHFFFAOYSA-N
MW519.89 g/mol
LogP6.48
Rot. Bonds4

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

2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (PubChem CID 67503560) has the molecular formula C24H18ClF4N5O2 and a molecular weight of 519.89 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
PubChem CID67503560
Molecular FormulaC24H18ClF4N5O2
Molecular Weight519.89 g/mol
Exact Mass519.11
IUPAC Name2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide
SMILESCC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)nc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1
InChIInChI=1S/C24H18ClF4N5O2/c1-23(2)9-13-18-16(32-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)31-11-6-7-17(30-10-11)24(27,28)29/h3-8,10H,9H2,1-2H3,(H,31,35)(H2,32,33,34)
InChIKeyVUBYSZWISXHYQL-UHFFFAOYSA-N
XLogP6.48
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.89
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The IUPAC name of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide (CID 67503560) is 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)nc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1.
What is the InChIKey of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
The InChIKey is VUBYSZWISXHYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF4N5O2/c1-23(2)9-13-18-16(32-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)31-11-6-7-17(30-10-11)24(27,28)29/h3-8,10H,9H2,1-2H3,(H,31,35)(H2,32,33,34).
What are the key properties of 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide?
2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide has a molecular weight of 519.89 g/mol, XLogP of 6.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluoroanilino)-7,7-dimethyl-N-[6-(trifluoromethyl)-3-pyridinyl]-3,8-dihydrofuro[3,2-e]benzimidazole-5-carboxamide is sourced from PubChem (CID 67503560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).