2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide

C20H17Cl2F3N4O — CID 161120436

IUPAC2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCCC1(F)F)c1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1F
InChIInChI=1S/C20H17Cl2F3N4O/c21-11-4-3-5-12(22)17(11)29-19-26-14-8-10(13(23)9-15(14)27-19)18(30)28-16-6-1-2-7-20(16,24)25/h3-5,8-9,16H,1-2,6-7H2,(H,28,30)(H2,26,27,29)
InChIKeyUKWMHLVEKFWMBX-UHFFFAOYSA-N
MW457.28 g/mol
LogP6.06
Rot. Bonds4

About 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide

2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide (PubChem CID 161120436) has the molecular formula C20H17Cl2F3N4O and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide
PubChem CID161120436
Molecular FormulaC20H17Cl2F3N4O
Molecular Weight457.28 g/mol
Exact Mass456.07
IUPAC Name2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide
SMILESO=C(NC1CCCCC1(F)F)c1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1F
InChIInChI=1S/C20H17Cl2F3N4O/c21-11-4-3-5-12(22)17(11)29-19-26-14-8-10(13(23)9-15(14)27-19)18(30)28-16-6-1-2-7-20(16,24)25/h3-5,8-9,16H,1-2,6-7H2,(H,28,30)(H2,26,27,29)
InChIKeyUKWMHLVEKFWMBX-UHFFFAOYSA-N
XLogP6.06
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.28
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide?
The IUPAC name of 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide (CID 161120436) is 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide is O=C(NC1CCCCC1(F)F)c1cc2nc(Nc3c(Cl)cccc3Cl)[nH]c2cc1F.
What is the InChIKey of 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide?
The InChIKey is UKWMHLVEKFWMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2F3N4O/c21-11-4-3-5-12(22)17(11)29-19-26-14-8-10(13(23)9-15(14)27-19)18(30)28-16-6-1-2-7-20(16,24)25/h3-5,8-9,16H,1-2,6-7H2,(H,28,30)(H2,26,27,29).
What are the key properties of 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide?
2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide has a molecular weight of 457.28 g/mol, XLogP of 6.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-N-(2,2-difluorocyclohexyl)-6-fluoro-1H-benzimidazole-5-carboxamide is sourced from PubChem (CID 161120436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).