3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one

C20H29FN2O2 — CID 111487961

IUPAC3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCCN1C(=O)CCN1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN2O2/c1-15-3-2-11-23(15)19(24)10-14-22-12-8-17(9-13-22)20(25)16-4-6-18(21)7-5-16/h4-7,15,17,20,25H,2-3,8-14H2,1H3
InChIKeyAGPYDRNUVBQIPW-UHFFFAOYSA-N
MW348.46 g/mol
LogP2.97
Rot. Bonds5

About 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one

3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one (PubChem CID 111487961) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one
PubChem CID111487961
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one
SMILESCC1CCCN1C(=O)CCN1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN2O2/c1-15-3-2-11-23(15)19(24)10-14-22-12-8-17(9-13-22)20(25)16-4-6-18(21)7-5-16/h4-7,15,17,20,25H,2-3,8-14H2,1H3
InChIKeyAGPYDRNUVBQIPW-UHFFFAOYSA-N
XLogP2.97
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]propanamide
CID 111109172
(4-fluorophenyl)-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]methanol
CID 111434911
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-(4-fluorophenyl)methanol
CID 10737302
2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 111109219
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
3-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)-1-[(2S)-2-methylpyrrolidin-1-yl]propan-1-one
CID 95783533
2-[4-(4-fluorophenoxy)phenyl]-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170963359
3-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propanoic acid
CID 119134519
(1S)-1-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]ethanol
CID 129392359
1-(2-methylpiperidin-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82511230
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 111434248
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one (CID 111487961) is 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one is CC1CCCN1C(=O)CCN1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one?
The InChIKey is AGPYDRNUVBQIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-15-3-2-11-23(15)19(24)10-14-22-12-8-17(9-13-22)20(25)16-4-6-18(21)7-5-16/h4-7,15,17,20,25H,2-3,8-14H2,1H3.
What are the key properties of 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one?
3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one has a molecular weight of 348.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-1-(2-methylpyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 111487961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).