[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone

C21H28FN3O2 — CID 25379290

IUPAC[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCCn1nc(C)c(CN2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)c1C
InChIInChI=1S/C21H28FN3O2/c1-5-25-15(3)19(14(2)23-25)13-24-10-6-7-16(12-24)21(26)18-11-17(22)8-9-20(18)27-4/h8-9,11,16H,5-7,10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyOXHSHPRGCUMYGK-INIZCTEOSA-N
MW373.47 g/mol
LogP3.76
Rot. Bonds6

About [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone

[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 25379290) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID25379290
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCCn1nc(C)c(CN2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)c1C
InChIInChI=1S/C21H28FN3O2/c1-5-25-15(3)19(14(2)23-25)13-24-10-6-7-16(12-24)21(26)18-11-17(22)8-9-20(18)27-4/h8-9,11,16H,5-7,10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyOXHSHPRGCUMYGK-INIZCTEOSA-N
XLogP3.76
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 25379290) is [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone is CCn1nc(C)c(CN2CCC[C@H](C(=O)c3cc(F)ccc3OC)C2)c1C.
What is the InChIKey of [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is OXHSHPRGCUMYGK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-5-25-15(3)19(14(2)23-25)13-24-10-6-7-16(12-24)21(26)18-11-17(22)8-9-20(18)27-4/h8-9,11,16H,5-7,10,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 373.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 25379290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).