7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C21H23F3N4O4 — CID 118745443

IUPAC7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC(=O)N(c4cncnc4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-25-17-4-2-15(3-5-17)11-22-7-6-19(12-22)8-18(24)23(13-19)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13H2,1H3;(H,6,7)
InChIKeyAKAUMFZBFXJXJS-UHFFFAOYSA-N
MW452.43 g/mol
LogP2.75
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118745443) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118745443
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC(=O)N(c4cncnc4)C3)C2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N4O2.C2HF3O2/c1-25-17-4-2-15(3-5-17)11-22-7-6-19(12-22)8-18(24)23(13-19)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13H2,1H3;(H,6,7)
InChIKeyAKAUMFZBFXJXJS-UHFFFAOYSA-N
XLogP2.75
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[(1-methylimidazol-2-yl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 118745451
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
8-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,8-diazaspiro[4.5]decan-1-one
CID 97449888
9-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;tris(2,2,2-trifluoroacetic acid)
CID 155849939
(5R)-2-pyrimidin-5-yl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374092
(5S)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-[(4-methoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonan-3-one
CID 97374214
6-acetyl-2-[(4-methoxyphenyl)methyl]-9-pyridin-3-yl-2,6,9-triazaspiro[4.5]decan-8-one
CID 131652078
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-[(4-methoxyphenyl)methyl]-1'-(pyridin-2-ylmethyl)spiro[6,8-dihydropyrrolo[2,1-c][1,2,4]triazine-7,3'-pyrrolidine]-3,4-dione;bis(2,2,2-trifluoroacetic acid)
CID 155865514
7-[(3-methylimidazol-4-yl)methyl]-2-(2-methylphenyl)-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155835518
8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155842126

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 118745443) is 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC3(CC(=O)N(c4cncnc4)C3)C2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is AKAUMFZBFXJXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2.C2HF3O2/c1-25-17-4-2-15(3-5-17)11-22-7-6-19(12-22)8-18(24)23(13-19)16-9-20-14-21-10-16;3-2(4,5)1(6)7/h2-5,9-10,14H,6-8,11-13H2,1H3;(H,6,7).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?
7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 452.43 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-2-pyrimidin-5-yl-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).