[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C25H28FN3O3 — CID 110164703

IUPAC[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3/c1-17(2)15-25(31)12-13-29(16-23(25)32-20-10-8-19(26)9-11-20)24(30)22-14-21(27-28-22)18-6-4-3-5-7-18/h3-11,14,17,23,31H,12-13,15-16H2,1-2H3,(H,27,28)/t23-,25+/m0/s1
InChIKeyFKJWYKTWKOMPKI-UKILVPOCSA-N
MW437.52 g/mol
LogP4.29
Rot. Bonds6

About [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 110164703) has the molecular formula C25H28FN3O3 and a molecular weight of 437.52 g/mol. Its IUPAC name is [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID110164703
Molecular FormulaC25H28FN3O3
Molecular Weight437.52 g/mol
Exact Mass437.21
IUPAC Name[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C25H28FN3O3/c1-17(2)15-25(31)12-13-29(16-23(25)32-20-10-8-19(26)9-11-20)24(30)22-14-21(27-28-22)18-6-4-3-5-7-18/h3-11,14,17,23,31H,12-13,15-16H2,1-2H3,(H,27,28)/t23-,25+/m0/s1
InChIKeyFKJWYKTWKOMPKI-UKILVPOCSA-N
XLogP4.29
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 110164746
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164799
3-[2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 110164700
N-(2-ethylphenyl)-2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]acetamide
CID 110162277
(3-ethoxypiperidin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 47911164
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 110154757
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
methyl 2-[1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 86264279
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 56750315

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 110164703) is [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is CC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)C[C@@H]1Oc1ccc(F)cc1.
What is the InChIKey of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is FKJWYKTWKOMPKI-UKILVPOCSA-N. The full InChI is InChI=1S/C25H28FN3O3/c1-17(2)15-25(31)12-13-29(16-23(25)32-20-10-8-19(26)9-11-20)24(30)22-14-21(27-28-22)18-6-4-3-5-7-18/h3-11,14,17,23,31H,12-13,15-16H2,1-2H3,(H,27,28)/t23-,25+/m0/s1.
What are the key properties of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 437.52 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 110164703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).