[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone

C27H30F2N4O2 — CID 141241464

IUPAC[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cc(-c4c(F)cccc4F)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C27H30F2N4O2/c1-2-18-6-8-19(9-7-18)20-14-21(17-33(16-20)27(34)32-10-12-35-13-11-32)24-15-25(31-30-24)26-22(28)4-3-5-23(26)29/h3-9,15,20-21H,2,10-14,16-17H2,1H3,(H,30,31)
InChIKeyKSTYIMVKNHSWQE-UHFFFAOYSA-N
MW480.56 g/mol
LogP4.94
Rot. Bonds4

About [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone

[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 141241464) has the molecular formula C27H30F2N4O2 and a molecular weight of 480.56 g/mol. Its IUPAC name is [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
PubChem CID141241464
Molecular FormulaC27H30F2N4O2
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone
SMILESCCc1ccc(C2CC(c3cc(-c4c(F)cccc4F)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C27H30F2N4O2/c1-2-18-6-8-19(9-7-18)20-14-21(17-33(16-20)27(34)32-10-12-35-13-11-32)24-15-25(31-30-24)26-22(28)4-3-5-23(26)29/h3-9,15,20-21H,2,10-14,16-17H2,1H3,(H,30,31)
InChIKeyKSTYIMVKNHSWQE-UHFFFAOYSA-N
XLogP4.94
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone (CID 141241464) is [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is CCc1ccc(C2CC(c3cc(-c4c(F)cccc4F)n[nH]3)CN(C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is KSTYIMVKNHSWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-2-18-6-8-19(9-7-18)20-14-21(17-33(16-20)27(34)32-10-12-35-13-11-32)24-15-25(31-30-24)26-22(28)4-3-5-23(26)29/h3-9,15,20-21H,2,10-14,16-17H2,1H3,(H,30,31).
What are the key properties of [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone?
[3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 480.56 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-5-(4-ethylphenyl)piperidin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 141241464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).