4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

C23H24ClFN2O4 — CID 14281491

IUPAC4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESC#CC1(Oc2ccccc2[N+](=O)[O-])CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H23FN2O4.ClH/c1-2-23(30-22-8-4-3-6-20(22)26(28)29)13-16-25(17-14-23)15-5-7-21(27)18-9-11-19(24)12-10-18;/h1,3-4,6,8-12H,5,7,13-17H2;1H
InChIKeyKHOFJJKROYBHPO-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.67
Rot. Bonds8

About 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride

4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (PubChem CID 14281491) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
PubChem CID14281491
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
SMILESC#CC1(Oc2ccccc2[N+](=O)[O-])CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl
InChIInChI=1S/C23H23FN2O4.ClH/c1-2-23(30-22-8-4-3-6-20(22)26(28)29)13-16-25(17-14-23)15-5-7-21(27)18-9-11-19(24)12-10-18;/h1,3-4,6,8-12H,5,7,13-17H2;1H
InChIKeyKHOFJJKROYBHPO-UHFFFAOYSA-N
XLogP4.67
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 14281490
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
4-ethynyl-4-(4-fluoro-2-nitrophenoxy)piperidine-1-carbaldehyde
CID 21272574
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
(4-fluorophenyl)-[4-[2-(2-nitrophenoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 60501236
4-anilino-1-[4-(4-fluorophenyl)-4-oxobutyl]-N-formylpiperidine-4-carboxamide
CID 171114944
1-[4-(4-fluorophenoxy)phenyl]-6-piperidin-1-ylhexan-1-one;hydrochloride
CID 70071282
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739787
4-ethynyl-4-(4-nitrophenoxy)-1-[2-[2-(trifluoromethyl)phenoxy]ethyl]piperidine
CID 121418565

Frequently Asked Questions

What is the IUPAC name of 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The IUPAC name of 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride (CID 14281491) is 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride.
What is the SMILES notation for 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The canonical SMILES for 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is C#CC1(Oc2ccccc2[N+](=O)[O-])CCN(CCCC(=O)c2ccc(F)cc2)CC1.Cl.
What is the InChIKey of 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
The InChIKey is KHOFJJKROYBHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O4.ClH/c1-2-23(30-22-8-4-3-6-20(22)26(28)29)13-16-25(17-14-23)15-5-7-21(27)18-9-11-19(24)12-10-18;/h1,3-4,6,8-12H,5,7,13-17H2;1H.
What are the key properties of 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride?
4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride has a molecular weight of 446.91 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethynyl-4-(2-nitrophenoxy)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride is sourced from PubChem (CID 14281491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).