2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride

C23H27ClF3NO3 — CID 69496062

IUPAC2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1cccc(-c2cccc(OCCCN3CCC(C(F)(F)F)CC3)c2)c1
InChIInChI=1S/C23H26F3NO3.ClH/c24-23(25,26)20-8-11-27(12-9-20)10-3-13-30-21-7-2-6-19(16-21)18-5-1-4-17(14-18)15-22(28)29;/h1-2,4-7,14,16,20H,3,8-13,15H2,(H,28,29);1H
InChIKeyDTASFFFJGZPFPE-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.45
Rot. Bonds8

About 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride

2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride (PubChem CID 69496062) has the molecular formula C23H27ClF3NO3 and a molecular weight of 457.92 g/mol. Its IUPAC name is 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride
PubChem CID69496062
Molecular FormulaC23H27ClF3NO3
Molecular Weight457.92 g/mol
Exact Mass457.16
IUPAC Name2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride
SMILESCl.O=C(O)Cc1cccc(-c2cccc(OCCCN3CCC(C(F)(F)F)CC3)c2)c1
InChIInChI=1S/C23H26F3NO3.ClH/c24-23(25,26)20-8-11-27(12-9-20)10-3-13-30-21-7-2-6-19(16-21)18-5-1-4-17(14-18)15-22(28)29;/h1-2,4-7,14,16,20H,3,8-13,15H2,(H,28,29);1H
InChIKeyDTASFFFJGZPFPE-UHFFFAOYSA-N
XLogP5.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 91827421
US10059667, Example 31
CID 118301853
US10059667, Example 54
CID 118301900
3-(4-Phenylpiperidin-1-yl)propyl 1-(4-methoxyphenyl)cyclopentane-1-carboxylate;hydrochloride
CID 45263816
{11-[2-(4-Benzyl-piperidin-1-yl)-ethylidene]-6,11-dihydro-dibenzo[b,e]oxepin-2-yl}-acetic acid
CID 9937936
1-{3-[4-(4-Oxocyclohexyl)phenoxy]propyl}-piperidine
CID 23150285
2-[(11Z)-11-[2-(4-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 44404954
US10059667, Example 10
CID 118301847
(3R)-1-[(Z)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321157
(3R)-1-[(E)-4-phenyl-4-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperidine-3-carboxylic acid
CID 53321326
2-[(11E)-11-[2-(3-benzylpiperidin-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 71450058
1-[4-[2-(2-Phenylethyl)phenoxy]butyl]piperidine-4-carboxylic acid
CID 3055345

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride?
The IUPAC name of 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride (CID 69496062) is 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride?
The canonical SMILES for 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride is Cl.O=C(O)Cc1cccc(-c2cccc(OCCCN3CCC(C(F)(F)F)CC3)c2)c1.
What is the InChIKey of 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride?
The InChIKey is DTASFFFJGZPFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3.ClH/c24-23(25,26)20-8-11-27(12-9-20)10-3-13-30-21-7-2-6-19(16-21)18-5-1-4-17(14-18)15-22(28)29;/h1-2,4-7,14,16,20H,3,8-13,15H2,(H,28,29);1H.
What are the key properties of 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride?
2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride has a molecular weight of 457.92 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3-[4-(trifluoromethyl)piperidin-1-yl]propoxy]phenyl]phenyl]acetic acid;hydrochloride is sourced from PubChem (CID 69496062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).