1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C21H29F3N2O2 — CID 23190316

IUPAC1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1CN1CCC(O)C1
InChIInChI=1S/C21H29F3N2O2/c1-20(2)9-3-10-26(18(20)14-25-11-8-17(27)13-25)19(28)12-15-4-6-16(7-5-15)21(22,23)24/h4-7,17-18,27H,3,8-14H2,1-2H3
InChIKeyMAWOVXNTZZXLNX-UHFFFAOYSA-N
MW398.47 g/mol
LogP3.33
Rot. Bonds4

About 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 23190316) has the molecular formula C21H29F3N2O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID23190316
Molecular FormulaC21H29F3N2O2
Molecular Weight398.47 g/mol
Exact Mass398.22
IUPAC Name1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCC1(C)CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1CN1CCC(O)C1
InChIInChI=1S/C21H29F3N2O2/c1-20(2)9-3-10-26(18(20)14-25-11-8-17(27)13-25)19(28)12-15-4-6-16(7-5-15)21(22,23)24/h4-7,17-18,27H,3,8-14H2,1-2H3
InChIKeyMAWOVXNTZZXLNX-UHFFFAOYSA-N
XLogP3.33
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Brl-52656
CID 9865223
1-[(4-Trifluoromethylphenyl)acetyl]-2-(1-pyrrolidinylmethyl)piperidine
CID 14810960
methyl (4aR,5S,8aS)-4-[2-(3,4-difluorophenyl)acetyl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]-2,3,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxylate
CID 137639991
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(3,5-difluoro-phenyl)-ethanone
CID 44458703
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 44458725
1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl)-piperazin-1-yl]-2-(4-trifluoromethyl-phenyl)-ethanone
CID 44459016
1-[2-[(3-Fluoropyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 9843934
1-[2-(2,5-Dihydropyrrol-1-ylmethyl)-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 15020438
N-hydroxy-N-[2-(3-hydroxypyrrolidin-1-yl)-1-phenylethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 18687610
1-[2-[(3-Fluoropyrrolidin-1-yl)methyl]piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 23190317
1-[2-[(3-Hydroxypyrrolidin-1-yl)methyl]-4,4-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 44210731
1-[(2R)-4-acetyl-2-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]piperazin-1-yl]-2-(3,5-difluorophenyl)ethanone
CID 44310780

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 23190316) is 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is CC1(C)CCCN(C(=O)Cc2ccc(C(F)(F)F)cc2)C1CN1CCC(O)C1.
What is the InChIKey of 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MAWOVXNTZZXLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N2O2/c1-20(2)9-3-10-26(18(20)14-25-11-8-17(27)13-25)19(28)12-15-4-6-16(7-5-15)21(22,23)24/h4-7,17-18,27H,3,8-14H2,1-2H3.
What are the key properties of 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 398.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-3,3-dimethylpiperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 23190316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).