[1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate

C23H24F3NO3 — CID 57399584

IUPAC[1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H24F3NO3/c24-23(25,26)20-11-5-4-10-19(20)22(29)30-16-18-9-6-14-27(15-18)21(28)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2
InChIKeyOCFXPYWXJKNERT-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.73
Rot. Bonds6

About [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate

[1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate (PubChem CID 57399584) has the molecular formula C23H24F3NO3 and a molecular weight of 419.44 g/mol. Its IUPAC name is [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate
PubChem CID57399584
Molecular FormulaC23H24F3NO3
Molecular Weight419.44 g/mol
Exact Mass419.17
IUPAC Name[1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate
SMILESO=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1C(F)(F)F
InChIInChI=1S/C23H24F3NO3/c24-23(25,26)20-11-5-4-10-19(20)22(29)30-16-18-9-6-14-27(15-18)21(28)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2
InChIKeyOCFXPYWXJKNERT-UHFFFAOYSA-N
XLogP4.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151
1-Methylpiperidin-4-YL 2-methylbenzoate hydrochloride
CID 12437873
Methyl 3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzoate
CID 72195505
I3-4-Methylpiperidinopropyl benzoate hydrochloride
CID 3060661
(2-Morpholin-4-yl-2-oxoethyl) 2-benzylbenzoate
CID 2333953
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl-4-phenyl-piperidin-4-yl ester
CID 44299213
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44299566
[(4S)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301589
[(3R,4R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301815
[2-(3,5-Dimethylpiperidin-1-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 4061270

Frequently Asked Questions

What is the IUPAC name of [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate?
The IUPAC name of [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate (CID 57399584) is [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate.
What is the SMILES notation for [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate?
The canonical SMILES for [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate is O=C(OCC1CCCN(C(=O)CCc2ccccc2)C1)c1ccccc1C(F)(F)F.
What is the InChIKey of [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate?
The InChIKey is OCFXPYWXJKNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO3/c24-23(25,26)20-11-5-4-10-19(20)22(29)30-16-18-9-6-14-27(15-18)21(28)13-12-17-7-2-1-3-8-17/h1-5,7-8,10-11,18H,6,9,12-16H2.
What are the key properties of [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate?
[1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate has a molecular weight of 419.44 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-phenylpropanoyl)piperidin-3-yl]methyl 2-(trifluoromethyl)benzoate is sourced from PubChem (CID 57399584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).