3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

C23H27F3N4O4 — CID 155847965

IUPAC3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O2.C2HF3O2/c26-19(8-7-17-5-2-1-3-6-17)25-15-21(16-25)10-9-18(14-27-21)13-24-20-22-11-4-12-23-20;3-2(4,5)1(6)7/h1-6,11-12,18H,7-10,13-16H2,(H,22,23,24);(H,6,7)
InChIKeyDIQOHEPXFATNFY-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.16
Rot. Bonds6

About 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid

3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155847965) has the molecular formula C23H27F3N4O4 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155847965
Molecular FormulaC23H27F3N4O4
Molecular Weight480.49 g/mol
Exact Mass480.20
IUPAC Name3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1ccccc1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H26N4O2.C2HF3O2/c26-19(8-7-17-5-2-1-3-6-17)25-15-21(16-25)10-9-18(14-27-21)13-24-20-22-11-4-12-23-20;3-2(4,5)1(6)7/h1-6,11-12,18H,7-10,13-16H2,(H,22,23,24);(H,6,7)
InChIKeyDIQOHEPXFATNFY-UHFFFAOYSA-N
XLogP3.16
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,4-difluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]acetamide
CID 110117801
N-[[(3S,3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021656
[2-[(2-Fluorophenyl)methylamino]-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-2-carboxylate
CID 55601866
3-(2-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117777
3-(4-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117800
3-(2-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117872
3-(4-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110117890
3-(3-fluorophenyl)-N-[[2-(oxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110119315
3-(3-fluorophenyl)-N-[[2-(2-methyloxan-2-yl)pyrimidin-5-yl]methyl]propanamide
CID 110119331
3-(2-fluorophenyl)-N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide
CID 110123660
3-(3-fluorophenyl)-N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide
CID 110123681
3-(4-fluorophenyl)-N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide
CID 110123694

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid (CID 155847965) is 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is O=C(CCc1ccccc1)N1CC2(CCC(CNc3ncccn3)CO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is DIQOHEPXFATNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2.C2HF3O2/c26-19(8-7-17-5-2-1-3-6-17)25-15-21(16-25)10-9-18(14-27-21)13-24-20-22-11-4-12-23-20;3-2(4,5)1(6)7/h1-6,11-12,18H,7-10,13-16H2,(H,22,23,24);(H,6,7).
What are the key properties of 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid?
3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.49 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[7-[(pyrimidin-2-ylamino)methyl]-5-oxa-2-azaspiro[3.5]nonan-2-yl]propan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).