7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

C24H25F6N3O6 — CID 118746118

IUPAC7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(CCN(c4cccnc4)C3=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.2C2HF3O2/c1-25-18-6-4-16(5-7-18)14-22-11-8-20(15-22)9-12-23(19(20)24)17-3-2-10-21-13-17;2*3-2(4,5)1(6)7/h2-7,10,13H,8-9,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyUFLRRPUKNRPSFO-UHFFFAOYSA-N
MW565.47 g/mol
LogP3.99
Rot. Bonds4

About 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)

7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746118) has the molecular formula C24H25F6N3O6 and a molecular weight of 565.47 g/mol. Its IUPAC name is 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746118
Molecular FormulaC24H25F6N3O6
Molecular Weight565.47 g/mol
Exact Mass565.16
IUPAC Name7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(CN2CCC3(CCN(c4cccnc4)C3=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H23N3O2.2C2HF3O2/c1-25-18-6-4-16(5-7-18)14-22-11-8-20(15-22)9-12-23(19(20)24)17-3-2-10-21-13-17;2*3-2(4,5)1(6)7/h2-7,10,13H,8-9,11-12,14-15H2,1H3;2*(H,6,7)
InChIKeyUFLRRPUKNRPSFO-UHFFFAOYSA-N
XLogP3.99
TPSA120.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118746118) is 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is COc1ccc(CN2CCC3(CCN(c4cccnc4)C3=O)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UFLRRPUKNRPSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2.2C2HF3O2/c1-25-18-6-4-16(5-7-18)14-22-11-8-20(15-22)9-12-23(19(20)24)17-3-2-10-21-13-17;2*3-2(4,5)1(6)7/h2-7,10,13H,8-9,11-12,14-15H2,1H3;2*(H,6,7).
What are the key properties of 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)?
7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).