8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C23H22F3N5O2 — CID 118395100

IUPAC8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIInChI=1S/C23H22F3N5O2/c1-30-13-17(10-29-30)15-2-4-16(5-3-15)18-11-27-12-19(23(24,25)26)20(18)31-8-6-22(7-9-31)14-28-21(32)33-22/h2-5,10-13H,6-9,14H2,1H3,(H,28,32)
InChIKeyOMUNPUZBDSTLJV-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.25
Rot. Bonds3

About 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 118395100) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID118395100
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC Name8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1
InChIInChI=1S/C23H22F3N5O2/c1-30-13-17(10-29-30)15-2-4-16(5-3-15)18-11-27-12-19(23(24,25)26)20(18)31-8-6-22(7-9-31)14-28-21(32)33-22/h2-5,10-13H,6-9,14H2,1H3,(H,28,32)
InChIKeyOMUNPUZBDSTLJV-UHFFFAOYSA-N
XLogP4.25
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 118395100) is 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cn1cc(-c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CC3)CNC(=O)O4)cc2)cn1.
What is the InChIKey of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OMUNPUZBDSTLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-30-13-17(10-29-30)15-2-4-16(5-3-15)18-11-27-12-19(23(24,25)26)20(18)31-8-6-22(7-9-31)14-28-21(32)33-22/h2-5,10-13H,6-9,14H2,1H3,(H,28,32).
What are the key properties of 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 457.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)-4-pyridinyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 118395100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).