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

C19H22ClF2NO2 — CID 146405688

IUPAC2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC23CC4CC(F)(CC(F)(C4)C2)C3)c1
InChIInChI=1S/C19H22ClF2NO2/c1-25-13-2-3-15(20)14(4-13)16(24)23-11-17-5-12-6-18(21,8-17)10-19(22,7-12)9-17/h2-4,12H,5-11H2,1H3,(H,23,24)
InChIKeyBTFYLXJMGIMWPC-UHFFFAOYSA-N
MW369.84 g/mol
LogP4.48
Rot. Bonds4

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

2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide (PubChem CID 146405688) has the molecular formula C19H22ClF2NO2 and a molecular weight of 369.84 g/mol. Its IUPAC name is 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide
PubChem CID146405688
Molecular FormulaC19H22ClF2NO2
Molecular Weight369.84 g/mol
Exact Mass369.13
IUPAC Name2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC23CC4CC(F)(CC(F)(C4)C2)C3)c1
InChIInChI=1S/C19H22ClF2NO2/c1-25-13-2-3-15(20)14(4-13)16(24)23-11-17-5-12-6-18(21,8-17)10-19(22,7-12)9-17/h2-4,12H,5-11H2,1H3,(H,23,24)
InChIKeyBTFYLXJMGIMWPC-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.84
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide?
The IUPAC name of 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide (CID 146405688) is 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide.
What is the SMILES notation for 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide?
The canonical SMILES for 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide is COc1ccc(Cl)c(C(=O)NCC23CC4CC(F)(CC(F)(C4)C2)C3)c1.
What is the InChIKey of 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide?
The InChIKey is BTFYLXJMGIMWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2NO2/c1-25-13-2-3-15(20)14(4-13)16(24)23-11-17-5-12-6-18(21,8-17)10-19(22,7-12)9-17/h2-4,12H,5-11H2,1H3,(H,23,24).
What are the key properties of 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide?
2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide has a molecular weight of 369.84 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3,5-difluoro-1-adamantyl)methyl]-5-methoxybenzamide is sourced from PubChem (CID 146405688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).