9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one

C26H32F3N5O2 — CID 155198447

IUPAC9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one
SMILESCN(CC1CCOC1)C1(c2ccccc2)CCC2(CCN(c3cnc(C(F)(F)F)nc3)C(=O)N2)CC1
InChIInChI=1S/C26H32F3N5O2/c1-33(17-19-7-14-36-18-19)25(20-5-3-2-4-6-20)10-8-24(9-11-25)12-13-34(23(35)32-24)21-15-30-22(31-16-21)26(27,28)29/h2-6,15-16,19H,7-14,17-18H2,1H3,(H,32,35)
InChIKeyGGIUDMIQKVFUSI-UHFFFAOYSA-N
MW503.57 g/mol
LogP4.59
Rot. Bonds5

About 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one

9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one (PubChem CID 155198447) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one
PubChem CID155198447
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC Name9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one
SMILESCN(CC1CCOC1)C1(c2ccccc2)CCC2(CCN(c3cnc(C(F)(F)F)nc3)C(=O)N2)CC1
InChIInChI=1S/C26H32F3N5O2/c1-33(17-19-7-14-36-18-19)25(20-5-3-2-4-6-20)10-8-24(9-11-25)12-13-34(23(35)32-24)21-15-30-22(31-16-21)26(27,28)29/h2-6,15-16,19H,7-14,17-18H2,1H3,(H,32,35)
InChIKeyGGIUDMIQKVFUSI-UHFFFAOYSA-N
XLogP4.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one?
The IUPAC name of 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one (CID 155198447) is 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one is CN(CC1CCOC1)C1(c2ccccc2)CCC2(CCN(c3cnc(C(F)(F)F)nc3)C(=O)N2)CC1.
What is the InChIKey of 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one?
The InChIKey is GGIUDMIQKVFUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O2/c1-33(17-19-7-14-36-18-19)25(20-5-3-2-4-6-20)10-8-24(9-11-25)12-13-34(23(35)32-24)21-15-30-22(31-16-21)26(27,28)29/h2-6,15-16,19H,7-14,17-18H2,1H3,(H,32,35).
What are the key properties of 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one?
9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one has a molecular weight of 503.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[methyl(oxolan-3-ylmethyl)amino]-9-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[5.5]undecan-2-one is sourced from PubChem (CID 155198447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).