2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide

C19H21ClF3NO2 — CID 134160121

IUPAC2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide
SMILES[11CH3]Oc1ccc(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)/i1-1
InChIKeyDWSQAAMUNCFYTG-BJUDXGSMSA-N
MW386.83 g/mol
LogP4.57
Rot. Bonds4

About 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide

2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide (PubChem CID 134160121) has the molecular formula C19H21ClF3NO2 and a molecular weight of 386.83 g/mol. Its IUPAC name is 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide.

Molecular Properties

Compound Name2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide
PubChem CID134160121
Molecular FormulaC19H21ClF3NO2
Molecular Weight386.83 g/mol
Exact Mass386.13
IUPAC Name2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide
SMILES[11CH3]Oc1ccc(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)/i1-1
InChIKeyDWSQAAMUNCFYTG-BJUDXGSMSA-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 ≤ 500386.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-(bromomethyl)cyclohexyl]methyl]-2-hydroxy-5-methoxybenzamide
CID 103969819
5-bromo-2-chloro-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzamide
CID 27448908
2-bromo-1-(2-chloro-5-methoxyphenyl)-2,2-difluoroethanone
CID 130136738
1-[[(2-amino-5-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115450797
methyl 2-[(2-chloro-5-methoxybenzoyl)amino]-2-oxoacetate
CID 174480736
2-bromo-5-methoxy-N-[(1-propan-2-ylcyclopropyl)methyl]benzamide
CID 113252964
N-[[1-(bromomethyl)cyclopentyl]methyl]-2-hydroxy-4-methoxybenzamide
CID 115364295
2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-methoxybenzamide
CID 115357765
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
2-bromo-N-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-5-methoxybenzamide
CID 71782171
2-chloro-3-[[1-fluoro-3-(hydroxymethyl)cyclobutyl]methylcarbamoyl]-5-methoxybenzoic acid
CID 166289871
2-bromo-5-methoxy-N-[(2-methoxy-1,3-dihydroinden-2-yl)methyl]benzamide
CID 91631307

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide?
The IUPAC name of 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide (CID 134160121) is 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide.
What is the SMILES notation for 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide?
The canonical SMILES for 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide is [11CH3]Oc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1.
What is the InChIKey of 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide?
The InChIKey is DWSQAAMUNCFYTG-BJUDXGSMSA-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)/i1-1.
What are the key properties of 2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide?
2-chloro-5-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide has a molecular weight of 386.83 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-(111C)methoxy-N-[(3,5,7-trifluoro-1-adamantyl)methyl](11C)benzamide is sourced from PubChem (CID 134160121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).