2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide

C19H23ClFNO2 — CID 146405738

IUPAC2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(F)(C4)C2)C3)c1
InChIInChI=1S/C19H23ClFNO2/c1-24-14-2-3-16(20)15(5-14)17(23)22-11-18-6-12-4-13(7-18)9-19(21,8-12)10-18/h2-3,5,12-13H,4,6-11H2,1H3,(H,22,23)
InChIKeyVAFUNZGNQBZLLM-UHFFFAOYSA-N
MW351.85 g/mol
LogP4.39
Rot. Bonds4

About 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide

2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide (PubChem CID 146405738) has the molecular formula C19H23ClFNO2 and a molecular weight of 351.85 g/mol. Its IUPAC name is 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide
PubChem CID146405738
Molecular FormulaC19H23ClFNO2
Molecular Weight351.85 g/mol
Exact Mass351.14
IUPAC Name2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(F)(C4)C2)C3)c1
InChIInChI=1S/C19H23ClFNO2/c1-24-14-2-3-16(20)15(5-14)17(23)22-11-18-6-12-4-13(7-18)9-19(21,8-12)10-18/h2-3,5,12-13H,4,6-11H2,1H3,(H,22,23)
InChIKeyVAFUNZGNQBZLLM-UHFFFAOYSA-N
XLogP4.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide?
The IUPAC name of 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide (CID 146405738) is 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide.
What is the SMILES notation for 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide?
The canonical SMILES for 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide is COc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(F)(C4)C2)C3)c1.
What is the InChIKey of 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide?
The InChIKey is VAFUNZGNQBZLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFNO2/c1-24-14-2-3-16(20)15(5-14)17(23)22-11-18-6-12-4-13(7-18)9-19(21,8-12)10-18/h2-3,5,12-13H,4,6-11H2,1H3,(H,22,23).
What are the key properties of 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide?
2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide has a molecular weight of 351.85 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-fluoro-1-adamantyl)methyl]-5-methoxybenzamide is sourced from PubChem (CID 146405738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).