(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone

C25H22FN3O2 — CID 123254660

IUPAC(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone
SMILES[C-]#[N+]c1ccc(CC2(O)CCN(C(=O)c3cc(F)ccc3-c3ccncc3)CC2)cc1
InChIInChI=1S/C25H22FN3O2/c1-27-21-5-2-18(3-6-21)17-25(31)10-14-29(15-11-25)24(30)23-16-20(26)4-7-22(23)19-8-12-28-13-9-19/h2-9,12-13,16,31H,10-11,14-15,17H2
InChIKeyQFWHOLPENWJIHY-UHFFFAOYSA-N
MW415.47 g/mol
LogP4.65
Rot. Bonds4

About (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone

(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 123254660) has the molecular formula C25H22FN3O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone
PubChem CID123254660
Molecular FormulaC25H22FN3O2
Molecular Weight415.47 g/mol
Exact Mass415.17
IUPAC Name(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone
SMILES[C-]#[N+]c1ccc(CC2(O)CCN(C(=O)c3cc(F)ccc3-c3ccncc3)CC2)cc1
InChIInChI=1S/C25H22FN3O2/c1-27-21-5-2-18(3-6-21)17-25(31)10-14-29(15-11-25)24(30)23-16-20(26)4-7-22(23)19-8-12-28-13-9-19/h2-9,12-13,16,31H,10-11,14-15,17H2
InChIKeyQFWHOLPENWJIHY-UHFFFAOYSA-N
XLogP4.65
TPSA57.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyrimidin-4-ylphenyl)methanone
CID 89491801
[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(3-pyridin-4-ylpyrazin-2-yl)methanone
CID 89491755
(4-hydroxy-4-methylpiperidin-1-yl)-(5-methyl-2-pyridin-4-ylphenyl)methanone
CID 86680849
[4-[(2,4-difluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(2-pyridin-4-yl-3-pyridinyl)methanone
CID 71547643
3-chloro-5-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carbonyl]-1H-pyridin-4-one
CID 139014116
(3-fluoro-4-pyridinyl)-[4-hydroxy-4-[(3-methylphenyl)methyl]piperidin-1-yl]methanone
CID 136539060
(4-benzyl-4-hydroxypiperidin-1-yl)-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)methanone
CID 89485449
2,3-dihydro-1,4-benzodioxin-6-yl-[4-hydroxy-4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 138997816
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-(4-phenyl-1,3-thiazol-2-yl)methanone
CID 138993033
2-fluoroethyl 4-hydroxy-4-(pyridin-4-ylmethyl)piperidine-1-carboxylate
CID 154766416
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 118740283
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone (CID 123254660) is (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone is [C-]#[N+]c1ccc(CC2(O)CCN(C(=O)c3cc(F)ccc3-c3ccncc3)CC2)cc1.
What is the InChIKey of (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is QFWHOLPENWJIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O2/c1-27-21-5-2-18(3-6-21)17-25(31)10-14-29(15-11-25)24(30)23-16-20(26)4-7-22(23)19-8-12-28-13-9-19/h2-9,12-13,16,31H,10-11,14-15,17H2.
What are the key properties of (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone?
(5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 415.47 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-pyridin-4-ylphenyl)-[4-hydroxy-4-[(4-isocyanophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123254660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).