2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

C24H28ClFN4O2 — CID 58562429

IUPAC2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(=O)NC1CCC(C)CC1)nc(Nc1c(Cl)ccc(C)c1F)n2C
InChIInChI=1S/C24H28ClFN4O2/c1-13-5-8-15(9-6-13)27-23(31)16-11-18-19(12-20(16)32-4)30(3)24(28-18)29-22-17(25)10-7-14(2)21(22)26/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyVCTNLUMVNQESJX-UHFFFAOYSA-N
MW458.97 g/mol
LogP5.73
Rot. Bonds5

About 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide

2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (PubChem CID 58562429) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
PubChem CID58562429
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC Name2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(=O)NC1CCC(C)CC1)nc(Nc1c(Cl)ccc(C)c1F)n2C
InChIInChI=1S/C24H28ClFN4O2/c1-13-5-8-15(9-6-13)27-23(31)16-11-18-19(12-20(16)32-4)30(3)24(28-18)29-22-17(25)10-7-14(2)21(22)26/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,27,31)(H,28,29)
InChIKeyVCTNLUMVNQESJX-UHFFFAOYSA-N
XLogP5.73
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.97
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
The IUPAC name of 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide (CID 58562429) is 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is COc1cc2c(cc1C(=O)NC1CCC(C)CC1)nc(Nc1c(Cl)ccc(C)c1F)n2C.
What is the InChIKey of 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
The InChIKey is VCTNLUMVNQESJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c1-13-5-8-15(9-6-13)27-23(31)16-11-18-19(12-20(16)32-4)30(3)24(28-18)29-22-17(25)10-7-14(2)21(22)26/h7,10-13,15H,5-6,8-9H2,1-4H3,(H,27,31)(H,28,29).
What are the key properties of 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide?
2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide has a molecular weight of 458.97 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-fluoro-3-methylanilino)-6-methoxy-1-methyl-N-(4-methylcyclohexyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 58562429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).