2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide

C19H21ClF3NO2 — CID 134687118

IUPAC2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1
InChIInChI=1S/C19H21ClF3NO2/c1-26-12-2-3-14(20)13(4-12)15(25)24-11-16-5-17(21)8-18(22,6-16)10-19(23,7-16)9-17/h2-4H,5-11H2,1H3,(H,24,25)
InChIKeyDWSQAAMUNCFYTG-UHFFFAOYSA-N
MW387.83 g/mol
LogP4.57
Rot. Bonds4

About 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide

2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide (PubChem CID 134687118) has the molecular formula C19H21ClF3NO2 and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide
PubChem CID134687118
Molecular FormulaC19H21ClF3NO2
Molecular Weight387.83 g/mol
Exact Mass387.12
IUPAC Name2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide
SMILESCOc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1
InChIInChI=1S/C19H21ClF3NO2/c1-26-12-2-3-14(20)13(4-12)15(25)24-11-16-5-17(21)8-18(22,6-16)10-19(23,7-16)9-17/h2-4H,5-11H2,1H3,(H,24,25)
InChIKeyDWSQAAMUNCFYTG-UHFFFAOYSA-N
XLogP4.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide?
The IUPAC name of 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide (CID 134687118) is 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide.
What is the SMILES notation for 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide?
The canonical SMILES for 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide is COc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1.
What is the InChIKey of 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide?
The InChIKey is DWSQAAMUNCFYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NO2/c1-26-12-2-3-14(20)13(4-12)15(25)24-11-16-5-17(21)8-18(22,6-16)10-19(23,7-16)9-17/h2-4H,5-11H2,1H3,(H,24,25).
What are the key properties of 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide?
2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide has a molecular weight of 387.83 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl]benzamide is sourced from PubChem (CID 134687118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).