[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone

C21H27FN4O2 — CID 164638115

IUPAC[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2[nH]ncc2CN2CCC[C@@](F)(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C21H27FN4O2/c1-16-3-5-17(6-4-16)19-18(13-23-24-19)14-25-8-2-7-21(22,15-25)20(27)26-9-11-28-12-10-26/h3-6,13H,2,7-12,14-15H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyWOEQQHGXCLPBCT-NRFANRHFSA-N
MW386.47 g/mol
LogP2.55
Rot. Bonds4

About [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone

[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone (PubChem CID 164638115) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
PubChem CID164638115
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone
SMILESCc1ccc(-c2[nH]ncc2CN2CCC[C@@](F)(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C21H27FN4O2/c1-16-3-5-17(6-4-16)19-18(13-23-24-19)14-25-8-2-7-21(22,15-25)20(27)26-9-11-28-12-10-26/h3-6,13H,2,7-12,14-15H2,1H3,(H,23,24)/t21-/m0/s1
InChIKeyWOEQQHGXCLPBCT-NRFANRHFSA-N
XLogP2.55
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone (CID 164638115) is [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone is Cc1ccc(-c2[nH]ncc2CN2CCC[C@@](F)(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is WOEQQHGXCLPBCT-NRFANRHFSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-16-3-5-17(6-4-16)19-18(13-23-24-19)14-25-8-2-7-21(22,15-25)20(27)26-9-11-28-12-10-26/h3-6,13H,2,7-12,14-15H2,1H3,(H,23,24)/t21-/m0/s1.
What are the key properties of [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone?
[(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 386.47 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoro-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperidin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 164638115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).