2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

C26H25F3N4O3 — CID 149195808

IUPAC2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C26H25F3N4O3/c1-36-22-14-20(5-6-21(22)18-15-30-31-16-18)33-12-9-25(24(33)35)7-10-32(11-8-25)23(34)17-3-2-4-19(13-17)26(27,28)29/h2-6,13-16H,7-12H2,1H3,(H,30,31)
InChIKeyXDSOFRVRQWNPEZ-UHFFFAOYSA-N
MW498.51 g/mol
LogP4.76
Rot. Bonds4

About 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one

2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 149195808) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID149195808
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCOc1cc(N2CCC3(CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)C2=O)ccc1-c1cn[nH]c1
InChIInChI=1S/C26H25F3N4O3/c1-36-22-14-20(5-6-21(22)18-15-30-31-16-18)33-12-9-25(24(33)35)7-10-32(11-8-25)23(34)17-3-2-4-19(13-17)26(27,28)29/h2-6,13-16H,7-12H2,1H3,(H,30,31)
InChIKeyXDSOFRVRQWNPEZ-UHFFFAOYSA-N
XLogP4.76
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.51
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one (CID 149195808) is 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is COc1cc(N2CCC3(CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)C2=O)ccc1-c1cn[nH]c1.
What is the InChIKey of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is XDSOFRVRQWNPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-36-22-14-20(5-6-21(22)18-15-30-31-16-18)33-12-9-25(24(33)35)7-10-32(11-8-25)23(34)17-3-2-4-19(13-17)26(27,28)29/h2-6,13-16H,7-12H2,1H3,(H,30,31).
What are the key properties of 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one?
2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 498.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(1H-pyrazol-4-yl)phenyl]-8-[3-(trifluoromethyl)benzoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 149195808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).