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

C21H23F6N5O5 — CID 155868261

IUPAC2-[(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
SMILESCc1noc(C)c1CN1CC2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22F3N5O3.C2HF3O2/c1-12-14(13(2)30-25-12)7-27-9-18(6-17(27)28)8-26(3-4-29-10-18)16-5-15(19(20,21)22)23-11-24-16;3-2(4,5)1(6)7/h5,11H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeySWGCZQWIRBSTQV-UHFFFAOYSA-N
MW539.43 g/mol
LogP2.99
Rot. Bonds3

About 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

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 (PubChem CID 155868261) has the molecular formula C21H23F6N5O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID155868261
Molecular FormulaC21H23F6N5O5
Molecular Weight539.43 g/mol
Exact Mass539.16
IUPAC Name2-[(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
SMILESCc1noc(C)c1CN1CC2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CC1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22F3N5O3.C2HF3O2/c1-12-14(13(2)30-25-12)7-27-9-18(6-17(27)28)8-26(3-4-29-10-18)16-5-15(19(20,21)22)23-11-24-16;3-2(4,5)1(6)7/h5,11H,3-4,6-10H2,1-2H3;(H,6,7)
InChIKeySWGCZQWIRBSTQV-UHFFFAOYSA-N
XLogP2.99
TPSA121.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
2-propan-2-yl-10-[6-(trifluoromethyl)pyrimidin-4-yl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131678987
8-[6-(dimethylamino)pyrimidin-4-yl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72837459
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 171696146
2-benzyl-10-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-oxa-2,10-diazaspiro[4.6]undecan-3-one
CID 131679025
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-methylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 134077860
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(5-ethylpyrimidin-2-yl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97399170
2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 72931062
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(1H-imidazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72886185
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97399153
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 72919828

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1CN1CC2(COCCN(c3cc(C(F)(F)F)ncn3)C2)CC1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is SWGCZQWIRBSTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O3.C2HF3O2/c1-12-14(13(2)30-25-12)7-27-9-18(6-17(27)28)8-26(3-4-29-10-18)16-5-15(19(20,21)22)23-11-24-16;3-2(4,5)1(6)7/h5,11H,3-4,6-10H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 539.43 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155868261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).