methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride

C22H27ClFNO3 — CID 45265138

IUPACmethyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H26FNO3.ClH/c1-26-22(25)20-6-2-17(3-7-20)14-24-12-10-19(11-13-24)16-27-15-18-4-8-21(23)9-5-18;/h2-9,19H,10-16H2,1H3;1H
InChIKeyCUSWXDVRJPXMSE-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.46
Rot. Bonds7

About methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride

methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride (PubChem CID 45265138) has the molecular formula C22H27ClFNO3 and a molecular weight of 407.91 g/mol. Its IUPAC name is methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride
PubChem CID45265138
Molecular FormulaC22H27ClFNO3
Molecular Weight407.91 g/mol
Exact Mass407.17
IUPAC Namemethyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1.Cl
InChIInChI=1S/C22H26FNO3.ClH/c1-26-22(25)20-6-2-17(3-7-20)14-24-12-10-19(11-13-24)16-27-15-18-4-8-21(23)9-5-18;/h2-9,19H,10-16H2,1H3;1H
InChIKeyCUSWXDVRJPXMSE-UHFFFAOYSA-N
XLogP4.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Piperocaine Hydrochloride
CID 10781
4-[4-(Benzyloxy)piperidino]butyl-4-fluorobenzoate
CID 10221700
3-Fluoro-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2912528
Methyl 4-(piperidin-1-ylmethyl)benzoate
CID 782306
Methyl 4-(pyrrolidin-1-ylmethyl)benzoate
CID 756589
4-[4-(Benzyloxy)piperidino]butyl benzoate
CID 9969234
4-[4-(Benzyloxy)piperidino]butyl-3-fluorobenzoate
CID 10178151
1-Methylpiperidin-4-yl 3-fluorobenzoate
CID 714836
1,3-Dimethyl-4-piperidinyl benzoate hydrochloride
CID 2827004
2-Fluoro-benzoic acid 1-methyl-piperidin-3-yl ester
CID 2912317
Ethyl 4-(cyclopropylmethyl)-1-[4-(methoxycarbonyl)benzyl]-4-piperidinecarboxylate
CID 16192414
3-Fluoro-benzoic acid 2-piperidin-1-yl-ethyl ester
CID 24746825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride (CID 45265138) is methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)cc1.Cl.
What is the InChIKey of methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride?
The InChIKey is CUSWXDVRJPXMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3.ClH/c1-26-22(25)20-6-2-17(3-7-20)14-24-12-10-19(11-13-24)16-27-15-18-4-8-21(23)9-5-18;/h2-9,19H,10-16H2,1H3;1H.
What are the key properties of methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride?
methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride has a molecular weight of 407.91 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]benzoate;hydrochloride is sourced from PubChem (CID 45265138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).