2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide

C22H19Cl2F5N4O2 — CID 87318535

IUPAC2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC(F)C(F)C1F)c1cc2[nH]c(Nc3c(Cl)cc(F)cc3Cl)nc2cc1OCCF
InChIInChI=1S/C22H19Cl2F5N4O2/c23-11-5-9(26)6-12(24)20(11)33-22-31-15-7-10(17(35-4-3-25)8-16(15)32-22)21(34)30-14-2-1-13(27)18(28)19(14)29/h5-8,13-14,18-19H,1-4H2,(H,30,34)(H2,31,32,33)
InChIKeyBOADZMJHRNGGNI-UHFFFAOYSA-N
MW537.32 g/mol
LogP6.01
Rot. Bonds7

About 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide

2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide (PubChem CID 87318535) has the molecular formula C22H19Cl2F5N4O2 and a molecular weight of 537.32 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide
PubChem CID87318535
Molecular FormulaC22H19Cl2F5N4O2
Molecular Weight537.32 g/mol
Exact Mass536.08
IUPAC Name2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCC(F)C(F)C1F)c1cc2[nH]c(Nc3c(Cl)cc(F)cc3Cl)nc2cc1OCCF
InChIInChI=1S/C22H19Cl2F5N4O2/c23-11-5-9(26)6-12(24)20(11)33-22-31-15-7-10(17(35-4-3-25)8-16(15)32-22)21(34)30-14-2-1-13(27)18(28)19(14)29/h5-8,13-14,18-19H,1-4H2,(H,30,34)(H2,31,32,33)
InChIKeyBOADZMJHRNGGNI-UHFFFAOYSA-N
XLogP6.01
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.32
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide (CID 87318535) is 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide is O=C(NC1CCC(F)C(F)C1F)c1cc2[nH]c(Nc3c(Cl)cc(F)cc3Cl)nc2cc1OCCF.
What is the InChIKey of 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is BOADZMJHRNGGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F5N4O2/c23-11-5-9(26)6-12(24)20(11)33-22-31-15-7-10(17(35-4-3-25)8-16(15)32-22)21(34)30-14-2-1-13(27)18(28)19(14)29/h5-8,13-14,18-19H,1-4H2,(H,30,34)(H2,31,32,33).
What are the key properties of 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide?
2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 537.32 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-fluoroanilino)-6-(2-fluoroethoxy)-N-(2,3,4-trifluorocyclohexyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 87318535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).