N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

C18H26F3NO2 — CID 111479963

IUPACN-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)CC(C)(C)CNC(=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3NO2/c1-12(16(24)22-11-17(3,4)10-13(2)23)8-14-6-5-7-15(9-14)18(19,20)21/h5-7,9,12-13,23H,8,10-11H2,1-4H3,(H,22,24)
InChIKeyMGWPUGLGEQNFRM-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.80
Rot. Bonds7

About N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide

N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 111479963) has the molecular formula C18H26F3NO2 and a molecular weight of 345.41 g/mol. Its IUPAC name is N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID111479963
Molecular FormulaC18H26F3NO2
Molecular Weight345.41 g/mol
Exact Mass345.19
IUPAC NameN-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)CC(C)(C)CNC(=O)C(C)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H26F3NO2/c1-12(16(24)22-11-17(3,4)10-13(2)23)8-14-6-5-7-15(9-14)18(19,20)21/h5-7,9,12-13,23H,8,10-11H2,1-4H3,(H,22,24)
InChIKeyMGWPUGLGEQNFRM-UHFFFAOYSA-N
XLogP3.80
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxy-2,2-dimethylpentyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 111490713
2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119187474
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 120947569
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
2-methyl-3-(methylamino)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]propanamide;hydrochloride
CID 119771425
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
N-(2-hydroxy-2-methylpropyl)-N,2-dimethyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111543235
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
N-[2-(aminomethyl)cyclopentyl]-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119601607
1-[2-(3-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507570

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide (CID 111479963) is N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide is CC(O)CC(C)(C)CNC(=O)C(C)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is MGWPUGLGEQNFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3NO2/c1-12(16(24)22-11-17(3,4)10-13(2)23)8-14-6-5-7-15(9-14)18(19,20)21/h5-7,9,12-13,23H,8,10-11H2,1-4H3,(H,22,24).
What are the key properties of N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide?
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 345.41 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 111479963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).