1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

C25H30F3N5O2 — CID 130201468

IUPAC1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C25H30F3N5O2/c1-29-24(18-6-3-2-4-7-18)12-10-22(11-13-24)16-32(19-14-30-20(31-15-19)25(26,27)28)21(34)33(22)17-23(35)8-5-9-23/h2-4,6-7,14-15,29,35H,5,8-13,16-17H2,1H3
InChIKeySZQYBVIUSHTSAN-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.08
Rot. Bonds5

About 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one

1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130201468) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130201468
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one
SMILESCNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1(O)CCC1
InChIInChI=1S/C25H30F3N5O2/c1-29-24(18-6-3-2-4-7-18)12-10-22(11-13-24)16-32(19-14-30-20(31-15-19)25(26,27)28)21(34)33(22)17-23(35)8-5-9-23/h2-4,6-7,14-15,29,35H,5,8-13,16-17H2,1H3
InChIKeySZQYBVIUSHTSAN-UHFFFAOYSA-N
XLogP4.08
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one (CID 130201468) is 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is CNC1(c2ccccc2)CCC2(CC1)CN(c1cnc(C(F)(F)F)nc1)C(=O)N2CC1(O)CCC1.
What is the InChIKey of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is SZQYBVIUSHTSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-29-24(18-6-3-2-4-7-18)12-10-22(11-13-24)16-32(19-14-30-20(31-15-19)25(26,27)28)21(34)33(22)17-23(35)8-5-9-23/h2-4,6-7,14-15,29,35H,5,8-13,16-17H2,1H3.
What are the key properties of 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one?
1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 489.54 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130201468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).