10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 155867747

IUPAC10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)N1CCOCC2(CC(=O)N(c3ccncn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-16(17-5-3-2-4-6-17)23-9-10-26-14-20(12-23)11-19(25)24(13-20)18-7-8-21-15-22-18;3-2(4,5)1(6)7/h2-8,15-16H,9-14H2,1H3;(H,6,7)
InChIKeyYYPJHTBUHFOCRF-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.93
Rot. Bonds3

About 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155867747) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155867747
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCC(c1ccccc1)N1CCOCC2(CC(=O)N(c3ccncn3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-16(17-5-3-2-4-6-17)23-9-10-26-14-20(12-23)11-19(25)24(13-20)18-7-8-21-15-22-18;3-2(4,5)1(6)7/h2-8,15-16H,9-14H2,1H3;(H,6,7)
InChIKeyYYPJHTBUHFOCRF-UHFFFAOYSA-N
XLogP2.93
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenyl)-10-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868455
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
7-[(5-methylthiophen-2-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696458
7-(furan-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155850204
4-pyridin-2-yl-8-(pyridin-3-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 171696100
7-(1-methylpyrrole-2-carbonyl)-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155863162
2-propan-2-yl-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678987
7-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-2,7-diazaspiro[4.4]nonan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155863142
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
4-phenyl-8-(pyridin-4-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;bis(2,2,2-trifluoroacetic acid)
CID 155850213
2-methyl-10-[(2-methylphenyl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155868184
(4-propan-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl)-pyridazin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155837685

Frequently Asked Questions

What is the IUPAC name of 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155867747) is 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CC(c1ccccc1)N1CCOCC2(CC(=O)N(c3ccncn3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is YYPJHTBUHFOCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-16(17-5-3-2-4-6-17)23-9-10-26-14-20(12-23)11-19(25)24(13-20)18-7-8-21-15-22-18;3-2(4,5)1(6)7/h2-8,15-16H,9-14H2,1H3;(H,6,7).
What are the key properties of 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-phenylethyl)-2-pyrimidin-4-yl-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).