8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C23H29F3N4O4 — CID 155842126

IUPAC8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC2)C(c2cnn(C)c2)CC(=O)N3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O2.C2HF3O2/c1-23-15-17(13-22-23)19-12-20(26)24(2)21(19)8-10-25(11-9-21)14-16-4-6-18(27-3)7-5-16;3-2(4,5)1(6)7/h4-7,13,15,19H,8-12,14H2,1-3H3;(H,6,7)
InChIKeyGSRSASIRWVQKQM-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.04
Rot. Bonds4

About 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155842126) has the molecular formula C23H29F3N4O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID155842126
Molecular FormulaC23H29F3N4O4
Molecular Weight482.50 g/mol
Exact Mass482.21
IUPAC Name8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CN2CCC3(CC2)C(c2cnn(C)c2)CC(=O)N3C)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H28N4O2.C2HF3O2/c1-23-15-17(13-22-23)19-12-20(26)24(2)21(19)8-10-25(11-9-21)14-16-4-6-18(27-3)7-5-16;3-2(4,5)1(6)7/h4-7,13,15,19H,8-12,14H2,1-3H3;(H,6,7)
InChIKeyGSRSASIRWVQKQM-UHFFFAOYSA-N
XLogP3.04
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118744669
7-[(4-methoxyphenyl)methyl]-2-(1-methylpyrazol-4-yl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155829549
(4S)-1-methyl-4-(1-methylpyrazol-4-yl)-8-(thiophen-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97384134
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
(4S)-1-methyl-8-[(5-methylfuran-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97384138
1'-[(4-methoxyphenyl)methyl]-7-methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825571
1-methyl-4-pyridin-4-yl-8-(thiophen-2-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155843077
(4R)-1-methyl-4-(1-methylpyrazol-4-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97469911
(4R)-1-methyl-4-(1-methylpyrazol-4-yl)-8-(1,2-oxazole-5-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 97391811
8-[(4-methoxyphenyl)methyl]-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854173
(4S)-8-[[4-(difluoromethoxy)phenyl]methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97195252
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2CCC3(CC2)C(c2cnn(C)c2)CC(=O)N3C)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GSRSASIRWVQKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C2HF3O2/c1-23-15-17(13-22-23)19-12-20(26)24(2)21(19)8-10-25(11-9-21)14-16-4-6-18(27-3)7-5-16;3-2(4,5)1(6)7/h4-7,13,15,19H,8-12,14H2,1-3H3;(H,6,7).
What are the key properties of 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 482.50 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methoxyphenyl)methyl]-1-methyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).