4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide

C22H28F3NO — CID 159228203

IUPAC4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(CCCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO/c1-26-20(27)18-5-4-17(19(10-18)22(23,24)25)3-2-6-21-11-14-7-15(12-21)9-16(8-14)13-21/h4-5,10,14-16H,2-3,6-9,11-13H2,1H3,(H,26,27)
InChIKeyXMCMFQLHDXPQRB-UHFFFAOYSA-N
MW379.47 g/mol
LogP5.60
Rot. Bonds5

About 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide

4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 159228203) has the molecular formula C22H28F3NO and a molecular weight of 379.47 g/mol. Its IUPAC name is 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID159228203
Molecular FormulaC22H28F3NO
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCNC(=O)c1ccc(CCCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1
InChIInChI=1S/C22H28F3NO/c1-26-20(27)18-5-4-17(19(10-18)22(23,24)25)3-2-6-21-11-14-7-15(12-21)9-16(8-14)13-21/h4-5,10,14-16H,2-3,6-9,11-13H2,1H3,(H,26,27)
InChIKeyXMCMFQLHDXPQRB-UHFFFAOYSA-N
XLogP5.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

methyl 4-[3-(1-adamantyl)propyl]-3-chlorobenzoate
CID 148952862
4-[[1-adamantylmethyl(methyl)amino]methyl]-N-methylbenzamide;4-[3-(1-adamantyl)propyl]-3-bromo-N-methylbenzamide;4-[3-(1-adamantyl)propyl]-3-chloro-N-methylbenzamide;4-[3-(1-adamantyl)propyl]-3,5-difluoro-N-methylbenzamide;4-[3-(1-adamantyl)propyl]-N,3-dimethylbenzamide;4-[3-(1-adamantyl)propyl]-2-fluoro-N-methylbenzamide;4-[3-(1-adamantyl)propyl]-3-fluoro-N-methylbenzamide;6-[3-(1-adamantyl)propyl]-N-methylpyridine-3-carboxamide;4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 164947586
4-amino-N-methyl-3-(trifluoromethyl)benzamide
CID 62156394
4-[[2-(1-adamantyl)ethylamino]methyl]-3-fluoro-N-hydroxybenzamide
CID 153453877
N-methyl-4-(propylamino)-3-(trifluoromethyl)benzamide
CID 55042364
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352
N-(1-adamantylmethyl)-3-(trifluoromethyl)benzamide
CID 4553132
2-(1-adamantyl)-N-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]acetamide
CID 55705796
methyl (2R)-1-[4-pentyl-3-(trifluoromethyl)benzenecarbothioyl]azetidine-2-carboxylate
CID 87540412
2-[1-adamantyl(methyl)amino]-N-methylpyrimidine-5-carboxamide;4-[[1-adamantylmethyl(methyl)amino]methyl]-3-fluoro-N-methylbenzamide;4-[[1-adamantylmethyl(methyl)amino]methyl]-3-(18F)fluoro-N-methyl(18F)benzamide;4-[[1-adamantylmethyl(methyl)amino]methyl]-N-methylbenzamide;1-[2-[1-adamantylmethyl(methyl)amino]pyrimidin-5-yl]propan-1-one;4-[3-(1-adamantyl)propyl]-2-fluoro-N-methylbenzamide
CID 161290328
4-[(1-adamantylmethylamino)methyl]-3-fluoro-N-hydroxybenzamide
CID 135357607

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide (CID 159228203) is 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide is CNC(=O)c1ccc(CCCC23CC4CC(CC(C4)C2)C3)c(C(F)(F)F)c1.
What is the InChIKey of 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is XMCMFQLHDXPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO/c1-26-20(27)18-5-4-17(19(10-18)22(23,24)25)3-2-6-21-11-14-7-15(12-21)9-16(8-14)13-21/h4-5,10,14-16H,2-3,6-9,11-13H2,1H3,(H,26,27).
What are the key properties of 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide?
4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 379.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-adamantyl)propyl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 159228203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).