N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

C21H28F3N3O3 — CID 86954954

IUPACN-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2C(CNC(=O)C3CC(=O)N(CC(F)(F)F)C3)CCCN2C)cc1
InChIInChI=1S/C21H28F3N3O3/c1-26-9-3-4-15(19(26)14-5-7-17(30-2)8-6-14)11-25-20(29)16-10-18(28)27(12-16)13-21(22,23)24/h5-8,15-16,19H,3-4,9-13H2,1-2H3,(H,25,29)
InChIKeyPYIKNIONSNVSOO-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.61
Rot. Bonds6

About N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide

N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (PubChem CID 86954954) has the molecular formula C21H28F3N3O3 and a molecular weight of 427.47 g/mol. Its IUPAC name is N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
PubChem CID86954954
Molecular FormulaC21H28F3N3O3
Molecular Weight427.47 g/mol
Exact Mass427.21
IUPAC NameN-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(C2C(CNC(=O)C3CC(=O)N(CC(F)(F)F)C3)CCCN2C)cc1
InChIInChI=1S/C21H28F3N3O3/c1-26-9-3-4-15(19(26)14-5-7-17(30-2)8-6-14)11-25-20(29)16-10-18(28)27(12-16)13-21(22,23)24/h5-8,15-16,19H,3-4,9-13H2,1-2H3,(H,25,29)
InChIKeyPYIKNIONSNVSOO-UHFFFAOYSA-N
XLogP2.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 86954987
N-[[(2S,3S)-2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]piperidine-4-carboxamide
CID 124687962
N-[(2,5-dimethoxyphenyl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 42956888
2-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 86955004
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine
CID 111814516
1-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111814515
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55606164
3-(4-fluorophenyl)-N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]propanamide
CID 86954890
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 120945140
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-4-methylsulfinylbenzamide
CID 86958503
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-2-methylsulfanylpyridine-4-carboxamide
CID 86954874
(3S)-N-[2-(2-methoxyphenyl)ethyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 35697948

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide (CID 86954954) is N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is COc1ccc(C2C(CNC(=O)C3CC(=O)N(CC(F)(F)F)C3)CCCN2C)cc1.
What is the InChIKey of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
The InChIKey is PYIKNIONSNVSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O3/c1-26-9-3-4-15(19(26)14-5-7-17(30-2)8-6-14)11-25-20(29)16-10-18(28)27(12-16)13-21(22,23)24/h5-8,15-16,19H,3-4,9-13H2,1-2H3,(H,25,29).
What are the key properties of N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide?
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide has a molecular weight of 427.47 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 86954954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).