8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C26H26F3N5O — CID 130201269

IUPAC8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3cc(F)c(F)c(F)c3)nc1)C(=O)N2
InChIInChI=1S/C26H26F3N5O/c1-33(2)26(18-6-4-3-5-7-18)10-8-25(9-11-26)16-34(24(35)32-25)19-14-30-23(31-15-19)17-12-20(27)22(29)21(28)13-17/h3-7,12-15H,8-11,16H2,1-2H3,(H,32,35)
InChIKeyCSSLVBHCLDECEY-UHFFFAOYSA-N
MW481.52 g/mol
LogP4.86
Rot. Bonds4

About 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201269) has the molecular formula C26H26F3N5O and a molecular weight of 481.52 g/mol. Its IUPAC name is 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201269
Molecular FormulaC26H26F3N5O
Molecular Weight481.52 g/mol
Exact Mass481.21
IUPAC Name8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3cc(F)c(F)c(F)c3)nc1)C(=O)N2
InChIInChI=1S/C26H26F3N5O/c1-33(2)26(18-6-4-3-5-7-18)10-8-25(9-11-26)16-34(24(35)32-25)19-14-30-23(31-15-19)17-12-20(27)22(29)21(28)13-17/h3-7,12-15H,8-11,16H2,1-2H3,(H,32,35)
InChIKeyCSSLVBHCLDECEY-UHFFFAOYSA-N
XLogP4.86
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201269) is 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2ccccc2)CCC2(CC1)CN(c1cnc(-c3cc(F)c(F)c(F)c3)nc1)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is CSSLVBHCLDECEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5O/c1-33(2)26(18-6-4-3-5-7-18)10-8-25(9-11-26)16-34(24(35)32-25)19-14-30-23(31-15-19)17-12-20(27)22(29)21(28)13-17/h3-7,12-15H,8-11,16H2,1-2H3,(H,32,35).
What are the key properties of 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 481.52 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-8-phenyl-3-[2-(3,4,5-trifluorophenyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).