2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

C22H25F3N2O4 — CID 155833321

IUPAC2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(C)C3c2ccccc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O2.C2HF3O2/c1-15-8-9-17(24-15)14-22-12-10-20(11-13-22)18(21(2)19(20)23)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,18H,10-14H2,1-2H3;(H,6,7)
InChIKeyJFKXKHUQLXLDMI-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.02
Rot. Bonds3

About 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid

2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155833321) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155833321
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CN2CCC3(CC2)C(=O)N(C)C3c2ccccc2)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N2O2.C2HF3O2/c1-15-8-9-17(24-15)14-22-12-10-20(11-13-22)18(21(2)19(20)23)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,18H,10-14H2,1-2H3;(H,6,7)
InChIKeyJFKXKHUQLXLDMI-UHFFFAOYSA-N
XLogP4.02
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415576
2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155841350
7-(furan-3-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid
CID 155837734
(1R)-7-(furan-2-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415566
4-ethyl-1-methyl-9-[(5-methylfuran-2-yl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 118745538
(4S)-2-methyl-8-[(5-methylfuran-2-yl)methyl]-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 97415618
1-methyl-8-[(5-methylfuran-2-yl)methyl]-3-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 118746507
8-[(5-methylfuran-2-yl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155824762
(5S,9S)-2-[2-(dimethylamino)ethyl]-9-methyl-7-[(5-methylfuran-2-yl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155862681
(1S)-2-methyl-1-phenyl-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 97415569
3-methoxy-8-[(5-methylfuran-2-yl)methyl]-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155855672
8-[(5-methylfuran-2-yl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171696960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155833321) is 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)C(=O)N(C)C3c2ccccc2)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is JFKXKHUQLXLDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2.C2HF3O2/c1-15-8-9-17(24-15)14-22-12-10-20(11-13-22)18(21(2)19(20)23)16-6-4-3-5-7-16;3-2(4,5)1(6)7/h3-9,18H,10-14H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid?
2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 438.45 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(5-methylfuran-2-yl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155833321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).