(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

C22H30FN3O2 — CID 92596284

IUPAC(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(C[C@H](C)C(=O)N2CCC[C@@H](COc3ccccc3F)C2)c(C)c1C
InChIInChI=1S/C22H30FN3O2/c1-15(12-26-18(4)16(2)17(3)24-26)22(27)25-11-7-8-19(13-25)14-28-21-10-6-5-9-20(21)23/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3/t15-,19+/m0/s1
InChIKeyKDMJWJZFLWJHOJ-HNAYVOBHSA-N
MW387.50 g/mol
LogP3.90
Rot. Bonds6

About (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one

(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (PubChem CID 92596284) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
PubChem CID92596284
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one
SMILESCc1nn(C[C@H](C)C(=O)N2CCC[C@@H](COc3ccccc3F)C2)c(C)c1C
InChIInChI=1S/C22H30FN3O2/c1-15(12-26-18(4)16(2)17(3)24-26)22(27)25-11-7-8-19(13-25)14-28-21-10-6-5-9-20(21)23/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3/t15-,19+/m0/s1
InChIKeyKDMJWJZFLWJHOJ-HNAYVOBHSA-N
XLogP3.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloropyrazol-1-yl)-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]propan-1-one
CID 46972542
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-pyrrolidin-1-ylethanone
CID 70712182
[(3S)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 95885714
[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 95897446
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-[6-(hydroxymethyl)-2-pyridinyl]methanone
CID 70785166
3-[3-[(2-fluorophenoxy)methyl]piperidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 46969823
1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 110638619
N-(3-amino-3-oxopropyl)-3-[(2-fluorophenoxy)methyl]piperidine-1-carboxamide
CID 119071247
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)methanone
CID 46970937

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one (CID 92596284) is (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is Cc1nn(C[C@H](C)C(=O)N2CCC[C@@H](COc3ccccc3F)C2)c(C)c1C.
What is the InChIKey of (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
The InChIKey is KDMJWJZFLWJHOJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-15(12-26-18(4)16(2)17(3)24-26)22(27)25-11-7-8-19(13-25)14-28-21-10-6-5-9-20(21)23/h5-6,9-10,15,19H,7-8,11-14H2,1-4H3/t15-,19+/m0/s1.
What are the key properties of (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one?
(2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one has a molecular weight of 387.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3R)-3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-2-methyl-3-(3,4,5-trimethylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 92596284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).