2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide

C23H26ClFN4O2 — CID 58562436

IUPAC2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(=O)NC1CCCCC1)nc(Nc1c(Cl)ccc(C)c1F)n2C
InChIInChI=1S/C23H26ClFN4O2/c1-13-9-10-16(24)21(20(13)25)28-23-27-17-11-15(19(31-3)12-18(17)29(23)2)22(30)26-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyWCQKUYRCIXHPBP-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.49
Rot. Bonds5

About 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide

2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide (PubChem CID 58562436) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide
PubChem CID58562436
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(=O)NC1CCCCC1)nc(Nc1c(Cl)ccc(C)c1F)n2C
InChIInChI=1S/C23H26ClFN4O2/c1-13-9-10-16(24)21(20(13)25)28-23-27-17-11-15(19(31-3)12-18(17)29(23)2)22(30)26-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyWCQKUYRCIXHPBP-UHFFFAOYSA-N
XLogP5.49
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.49
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)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide (CID 58562436) is 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide is COc1cc2c(cc1C(=O)NC1CCCCC1)nc(Nc1c(Cl)ccc(C)c1F)n2C.
What is the InChIKey of 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide?
The InChIKey is WCQKUYRCIXHPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-13-9-10-16(24)21(20(13)25)28-23-27-17-11-15(19(31-3)12-18(17)29(23)2)22(30)26-14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide?
2-(6-chloro-2-fluoro-3-methylanilino)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide has a molecular weight of 444.94 g/mol, XLogP of 5.49, 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)-N-cyclohexyl-6-methoxy-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 58562436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).