(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

C22H22FN3O — CID 141288566

IUPAC(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CCC[C@H](c2cc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C22H22FN3O/c1-15-12-18(23)9-10-19(15)22(27)26-11-5-8-17(14-26)21-13-20(24-25-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyRSGQXTQMHPMJRO-KRWDZBQOSA-N
MW363.44 g/mol
LogP4.54
Rot. Bonds3

About (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone

(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (PubChem CID 141288566) has the molecular formula C22H22FN3O and a molecular weight of 363.44 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
PubChem CID141288566
Molecular FormulaC22H22FN3O
Molecular Weight363.44 g/mol
Exact Mass363.17
IUPAC Name(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
SMILESCc1cc(F)ccc1C(=O)N1CCC[C@H](c2cc(-c3ccccc3)n[nH]2)C1
InChIInChI=1S/C22H22FN3O/c1-15-12-18(23)9-10-19(15)22(27)26-11-5-8-17(14-26)21-13-20(24-25-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyRSGQXTQMHPMJRO-KRWDZBQOSA-N
XLogP4.54
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluoro-2-methylphenyl)-[3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 115745859
[(3S)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 95107364
(2-methylpyrazol-3-yl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95107346
(4-fluorophenyl)-[(3S)-3-[3-(1-methylpyrrol-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141288565
[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(furan-3-yl)methanone
CID 53185294
[3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 53185286
(2-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 53185291
(4-fluorophenyl)-[(3S)-3-[3-(2,4,6-trifluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 141260766
(4-fluoro-2-methylphenyl)-[(3S)-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]methanone
CID 129479438
(4-fluorophenyl)-[(3S)-3-(3-phenylsulfanyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 141269901
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020
(3R)-3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-methylsulfonylpiperidine
CID 95107377

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone (CID 141288566) is (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is Cc1cc(F)ccc1C(=O)N1CCC[C@H](c2cc(-c3ccccc3)n[nH]2)C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is RSGQXTQMHPMJRO-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22FN3O/c1-15-12-18(23)9-10-19(15)22(27)26-11-5-8-17(14-26)21-13-20(24-25-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,17H,5,8,11,14H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone?
(4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 363.44 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 141288566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).