2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C19H24F6N4O4 — CID 155867923

IUPAC2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23F3N4O2.C2HF3O2/c1-12(2)7-24-9-16(6-15(24)25)8-23(3-4-26-10-16)14-5-13(17(18,19)20)21-11-22-14;3-2(4,5)1(6)7/h5,11-12H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeyXBNCGOWXNJFINL-UHFFFAOYSA-N
MW486.41 g/mol
LogP2.84
Rot. Bonds3

About 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155867923) has the molecular formula C19H24F6N4O4 and a molecular weight of 486.41 g/mol. Its IUPAC name is 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155867923
Molecular FormulaC19H24F6N4O4
Molecular Weight486.41 g/mol
Exact Mass486.17
IUPAC Name2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(C)CN1CC2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23F3N4O2.C2HF3O2/c1-12(2)7-24-9-16(6-15(24)25)8-23(3-4-26-10-16)14-5-13(17(18,19)20)21-11-22-14;3-2(4,5)1(6)7/h5,11-12H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeyXBNCGOWXNJFINL-UHFFFAOYSA-N
XLogP2.84
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868261
2-propan-2-yl-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678987
2-(2-methylpropyl)-10-[[3-(trifluoromethyl)phenyl]methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868091
10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867747
4-piperazin-1-yl-6-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid
CID 87595026
10-benzyl-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679011
10-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131681594
10-[(2-fluoro-4-methoxyphenyl)methyl]-2-(2-methylpropyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678902
(11-pyrazin-2-yl-8-oxa-2,11-diazaspiro[5.6]dodecan-2-yl)-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155864338
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-10-methyl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155867531
4-[4-methyl-6-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pyrimidin-2-yl]morpholine
CID 154883448
9-(6-methoxypyrimidin-4-yl)-1-methyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826866

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155867923) is 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(C)CN1CC2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is XBNCGOWXNJFINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2.C2HF3O2/c1-12(2)7-24-9-16(6-15(24)25)8-23(3-4-26-10-16)14-5-13(17(18,19)20)21-11-22-14;3-2(4,5)1(6)7/h5,11-12H,3-4,6-10H2,1-2H3;(H,6,7).
What are the key properties of 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 486.41 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).