6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one

C20H21F3N4O3 — CID 26352681

IUPAC6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
SMILESCOc1ccc(N2C(=O)CN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC23CCCC3)cc1
InChIInChI=1S/C20H21F3N4O3/c1-30-14-6-4-13(5-7-14)27-17(28)11-26(12-19(27)8-2-3-9-19)18(29)15-10-16(25-24-15)20(21,22)23/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,24,25)
InChIKeyCQPPIXBQYVLAJV-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.24
Rot. Bonds3

About 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one

6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one (PubChem CID 26352681) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
PubChem CID26352681
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one
SMILESCOc1ccc(N2C(=O)CN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC23CCCC3)cc1
InChIInChI=1S/C20H21F3N4O3/c1-30-14-6-4-13(5-7-14)27-17(28)11-26(12-19(27)8-2-3-9-19)18(29)15-10-16(25-24-15)20(21,22)23/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,24,25)
InChIKeyCQPPIXBQYVLAJV-UHFFFAOYSA-N
XLogP3.24
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one?
The IUPAC name of 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one (CID 26352681) is 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one?
The canonical SMILES for 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one is COc1ccc(N2C(=O)CN(C(=O)c3cc(C(F)(F)F)[nH]n3)CC23CCCC3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one?
The InChIKey is CQPPIXBQYVLAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-30-14-6-4-13(5-7-14)27-17(28)11-26(12-19(27)8-2-3-9-19)18(29)15-10-16(25-24-15)20(21,22)23/h4-7,10H,2-3,8-9,11-12H2,1H3,(H,24,25).
What are the key properties of 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one?
6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one has a molecular weight of 422.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-9-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-6,9-diazaspiro[4.5]decan-7-one is sourced from PubChem (CID 26352681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).