2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride

C22H27ClFNO5 — CID 168915271

IUPAC2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCOc1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FNO5.ClH/c23-18-3-1-16(2-4-18)21-9-10-24-13-17(21)14-29-20-7-5-19(6-8-20)28-12-11-27-15-22(25)26;/h1-8,17,21,24H,9-15H2,(H,25,26);1H/t17-,21-;/m0./s1
InChIKeyYFDVLHIMANOQQN-PVMVIUQGSA-N
MW439.91 g/mol
LogP3.50
Rot. Bonds10

About 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride

2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride (PubChem CID 168915271) has the molecular formula C22H27ClFNO5 and a molecular weight of 439.91 g/mol. Its IUPAC name is 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
PubChem CID168915271
Molecular FormulaC22H27ClFNO5
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride
SMILESCl.O=C(O)COCCOc1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1
InChIInChI=1S/C22H26FNO5.ClH/c23-18-3-1-16(2-4-18)21-9-10-24-13-17(21)14-29-20-7-5-19(6-8-20)28-12-11-27-15-22(25)26;/h1-8,17,21,24H,9-15H2,(H,25,26);1H/t17-,21-;/m0./s1
InChIKeyYFDVLHIMANOQQN-PVMVIUQGSA-N
XLogP3.50
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine;hydrochloride
CID 67842104
3-[(4-tert-butylphenoxy)methyl]-4-(4-fluorophenyl)piperidine
CID 19832107
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
4-[[(4R)-4-(4-butoxyphenyl)piperidin-3-yl]methoxy]benzamide
CID 145270513
(3S,4R)-3-(phenoxymethyl)-4-phenylpiperidine
CID 131844495
4-[[(3S,4R)-4-[4-[2-(4-fluorophenyl)ethoxy]phenyl]piperidin-3-yl]methoxy]-N-(3-methoxypropyl)benzamide
CID 126676938
4-[[(3S,4R)-4-[4-(2-methoxyethoxy)phenyl]piperidin-3-yl]methoxy]-N-propylbenzamide
CID 126676925
(3S,4R)-4-(4-fluorophenyl)-3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)piperidine
CID 139721977
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
3-[[(3R,4S)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidin-3-yl]methoxy]pyridine
CID 126676929
(3S,4R)-3-(1,3-dihydro-2-benzofuran-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 71652161
2-[2-[4-[2-(carboxymethoxy)ethoxy]phenoxy]ethoxy]acetic acid
CID 15307009

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride?
The IUPAC name of 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride (CID 168915271) is 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride.
What is the SMILES notation for 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride?
The canonical SMILES for 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride is Cl.O=C(O)COCCOc1ccc(OC[C@@H]2CNCC[C@H]2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride?
The InChIKey is YFDVLHIMANOQQN-PVMVIUQGSA-N. The full InChI is InChI=1S/C22H26FNO5.ClH/c23-18-3-1-16(2-4-18)21-9-10-24-13-17(21)14-29-20-7-5-19(6-8-20)28-12-11-27-15-22(25)26;/h1-8,17,21,24H,9-15H2,(H,25,26);1H/t17-,21-;/m0./s1.
What are the key properties of 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride?
2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride has a molecular weight of 439.91 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]phenoxy]ethoxy]acetic acid;hydrochloride is sourced from PubChem (CID 168915271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).