[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone

C22H22FN3O3 — CID 110164799

IUPAC[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
SMILESC[C@]1(O)CN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C22H22FN3O3/c1-22(28)14-26(12-11-20(22)29-17-5-3-2-4-6-17)21(27)19-13-18(24-25-19)15-7-9-16(23)10-8-15/h2-10,13,20,28H,11-12,14H2,1H3,(H,24,25)/t20-,22-/m0/s1
InChIKeyJPSYLJNNTYUBIS-UNMCSNQZSA-N
MW395.43 g/mol
LogP3.26
Rot. Bonds4

About [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone

[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone (PubChem CID 110164799) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
PubChem CID110164799
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
SMILESC[C@]1(O)CN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC[C@@H]1Oc1ccccc1
InChIInChI=1S/C22H22FN3O3/c1-22(28)14-26(12-11-20(22)29-17-5-3-2-4-6-17)21(27)19-13-18(24-25-19)15-7-9-16(23)10-8-15/h2-10,13,20,28H,11-12,14H2,1H3,(H,24,25)/t20-,22-/m0/s1
InChIKeyJPSYLJNNTYUBIS-UNMCSNQZSA-N
XLogP3.26
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(4-fluorophenoxy)methyl]-1,2-oxazol-3-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone
CID 110164758
[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 110164703
[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 110164746
(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 166214851
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434218
[3-(3,4-dimethylphenyl)-1H-pyrazol-5-yl]-(3-phenoxypiperidin-1-yl)methanone
CID 154850398
[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110147158
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119409300
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110146736
[(3S,4S)-4-(3-fluorophenoxy)-3-hydroxy-3-methylpiperidin-1-yl]-(5-methyl-3-pyridinyl)methanone
CID 110146814
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The IUPAC name of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone (CID 110164799) is [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone.
What is the SMILES notation for [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The canonical SMILES for [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone is C[C@]1(O)CN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC[C@@H]1Oc1ccccc1.
What is the InChIKey of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
The InChIKey is JPSYLJNNTYUBIS-UNMCSNQZSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-22(28)14-26(12-11-20(22)29-17-5-3-2-4-6-17)21(27)19-13-18(24-25-19)15-7-9-16(23)10-8-15/h2-10,13,20,28H,11-12,14H2,1H3,(H,24,25)/t20-,22-/m0/s1.
What are the key properties of [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone?
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone has a molecular weight of 395.43 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(3S,4S)-3-hydroxy-3-methyl-4-phenoxypiperidin-1-yl]methanone is sourced from PubChem (CID 110164799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).