N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide

C18H22ClF3N2O2 — CID 108959266

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
SMILESCC1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H22ClF3N2O2/c1-11-6-8-24(9-7-11)16(26)17(2,3)15(25)23-14-5-4-12(19)10-13(14)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,25)
InChIKeyDIEMUFFEHJWKLZ-UHFFFAOYSA-N
MW390.83 g/mol
LogP4.58
Rot. Bonds3

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide (PubChem CID 108959266) has the molecular formula C18H22ClF3N2O2 and a molecular weight of 390.83 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
PubChem CID108959266
Molecular FormulaC18H22ClF3N2O2
Molecular Weight390.83 g/mol
Exact Mass390.13
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
SMILESCC1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1
InChIInChI=1S/C18H22ClF3N2O2/c1-11-6-8-24(9-7-11)16(26)17(2,3)15(25)23-14-5-4-12(19)10-13(14)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,25)
InChIKeyDIEMUFFEHJWKLZ-UHFFFAOYSA-N
XLogP4.58
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108966813
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959269
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959210
N-(2-chlorophenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959205
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-(3-methylpiperidin-1-yl)-3-oxopropanamide
CID 108966816
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(4-methylpiperidin-1-yl)pyrimidine-5-carboxamide
CID 109250990
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959255
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287302
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
N-[4-chloro-2-(trifluoromethyl)phenyl]-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 113008466
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958896
N-[4-chloro-2-(trifluoromethyl)phenyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 109152592

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide (CID 108959266) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide is CC1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(Cl)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
The InChIKey is DIEMUFFEHJWKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClF3N2O2/c1-11-6-8-24(9-7-11)16(26)17(2,3)15(25)23-14-5-4-12(19)10-13(14)18(20,21)22/h4-5,10-11H,6-9H2,1-3H3,(H,23,25).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide has a molecular weight of 390.83 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108959266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).