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

C25H27F2N3O3 — CID 110164746

IUPAC[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C25H27F2N3O3/c1-16(2)14-25(32)11-12-30(15-23(25)33-20-9-7-19(27)8-10-20)24(31)22-13-21(28-29-22)17-3-5-18(26)6-4-17/h3-10,13,16,23,32H,11-12,14-15H2,1-2H3,(H,28,29)/t23-,25+/m0/s1
InChIKeyWSNYRNJRUKMYLV-UKILVPOCSA-N
MW455.51 g/mol
LogP4.43
Rot. Bonds6

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

[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 110164746) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID110164746
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC Name[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@@H]1Oc1ccc(F)cc1
InChIInChI=1S/C25H27F2N3O3/c1-16(2)14-25(32)11-12-30(15-23(25)33-20-9-7-19(27)8-10-20)24(31)22-13-21(28-29-22)17-3-5-18(26)6-4-17/h3-10,13,16,23,32H,11-12,14-15H2,1-2H3,(H,28,29)/t23-,25+/m0/s1
InChIKeyWSNYRNJRUKMYLV-UKILVPOCSA-N
XLogP4.43
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.43
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-phenyl-1H-pyrazol-5-yl)methanone
CID 110164703
[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
[2-(4-fluorophenyl)morpholin-4-yl]-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 56750315
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 125135480
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 91919425
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111434218
N-(2-ethylphenyl)-2-[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]acetamide
CID 110162277
[(3R)-3-aminopyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119409300
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 119483328
1-[(3S,4S)-3-(3-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 110154757
ethyl (3R)-1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylate
CID 51939226

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 110164746) is [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-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-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is CC(C)C[C@]1(O)CCN(C(=O)c2cc(-c3ccc(F)cc3)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-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is WSNYRNJRUKMYLV-UKILVPOCSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c1-16(2)14-25(32)11-12-30(15-23(25)33-20-9-7-19(27)8-10-20)24(31)22-13-21(28-29-22)17-3-5-18(26)6-4-17/h3-10,13,16,23,32H,11-12,14-15H2,1-2H3,(H,28,29)/t23-,25+/m0/s1.
What are the key properties of [(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[(3S,4S)-3-(4-fluorophenoxy)-4-hydroxy-4-(2-methylpropyl)piperidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 455.51 g/mol, XLogP of 4.43, 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-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 110164746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).