N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide

C22H25FN4O3 — CID 123515181

IUPACN-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)Nc3ccncc3F)CC1)c(=O)n2C
InChIInChI=1S/C22H25FN4O3/c1-26-19-8-7-16(30-2)11-20(19)27(22(26)29)13-14-3-5-15(6-4-14)21(28)25-18-9-10-24-12-17(18)23/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25,28)
InChIKeyHIXPTDUGWGOXGX-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.33
Rot. Bonds5

About N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide

N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 123515181) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID123515181
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC NameN-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc2c(c1)n(CC1CCC(C(=O)Nc3ccncc3F)CC1)c(=O)n2C
InChIInChI=1S/C22H25FN4O3/c1-26-19-8-7-16(30-2)11-20(19)27(22(26)29)13-14-3-5-15(6-4-14)21(28)25-18-9-10-24-12-17(18)23/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25,28)
InChIKeyHIXPTDUGWGOXGX-UHFFFAOYSA-N
XLogP3.33
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide (CID 123515181) is N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide is COc1ccc2c(c1)n(CC1CCC(C(=O)Nc3ccncc3F)CC1)c(=O)n2C.
What is the InChIKey of N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is HIXPTDUGWGOXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-26-19-8-7-16(30-2)11-20(19)27(22(26)29)13-14-3-5-15(6-4-14)21(28)25-18-9-10-24-12-17(18)23/h7-12,14-15H,3-6,13H2,1-2H3,(H,24,25,28).
What are the key properties of N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide?
N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-pyridinyl)-4-[(6-methoxy-3-methyl-2-oxobenzimidazol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123515181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).