1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C21H27F3N2O2 — CID 110411251

IUPAC1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(C)c(CC2CCCN2C(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C21H27F3N2O2/c1-14-5-6-15(2)17(12-14)13-18-4-3-9-26(18)19(27)16-7-10-25(11-8-16)20(28)21(22,23)24/h5-6,12,16,18H,3-4,7-11,13H2,1-2H3
InChIKeyFARZSYVORFTHIS-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.64
Rot. Bonds3

About 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 110411251) has the molecular formula C21H27F3N2O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID110411251
Molecular FormulaC21H27F3N2O2
Molecular Weight396.45 g/mol
Exact Mass396.20
IUPAC Name1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCc1ccc(C)c(CC2CCCN2C(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C21H27F3N2O2/c1-14-5-6-15(2)17(12-14)13-18-4-3-9-26(18)19(27)16-7-10-25(11-8-16)20(28)21(22,23)24/h5-6,12,16,18H,3-4,7-11,13H2,1-2H3
InChIKeyFARZSYVORFTHIS-UHFFFAOYSA-N
XLogP3.64
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

ethyl 2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
CID 110411236
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
(2S)-1-[1-(2,2,2-trifluoroacetyl)piperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 110867508
2,2,2-trifluoro-1-[4-[4-(4-methylphenoxy)piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110397098
2,2,2-trifluoro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 110344018
1-[4-[2-(hydroxymethyl)piperidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110886448
[1-(4,6-dimethylquinazolin-2-yl)piperidin-4-yl]-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 42458221
[2-(aminomethyl)piperidin-1-yl]-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]methanone
CID 119467160
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 136580694
cyclobutyl-[2-[(4-methoxy-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 110411484
ethane;2,2,2-trifluoro-1-(7-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethanone
CID 143691363
1-[4-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 110364785

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 110411251) is 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone is Cc1ccc(C)c(CC2CCCN2C(=O)C2CCN(C(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is FARZSYVORFTHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N2O2/c1-14-5-6-15(2)17(12-14)13-18-4-3-9-26(18)19(27)16-7-10-25(11-8-16)20(28)21(22,23)24/h5-6,12,16,18H,3-4,7-11,13H2,1-2H3.
What are the key properties of 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 396.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(2,5-dimethylphenyl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 110411251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).