9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C22H26F3N3O4 — CID 118743647

IUPAC9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-21-11-5-8-18(21)14-22-12-9-20(10-13-22)16-23(19(24)15-25-20)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-8,11H,9-10,12-16H2,1H3;(H,6,7)
InChIKeyRHFFMLIVKFZBSQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.06
Rot. Bonds3

About 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 118743647) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID118743647
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC Name9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCn1cccc1CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O2.C2HF3O2/c1-21-11-5-8-18(21)14-22-12-9-20(10-13-22)16-23(19(24)15-25-20)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-8,11H,9-10,12-16H2,1H3;(H,6,7)
InChIKeyRHFFMLIVKFZBSQ-UHFFFAOYSA-N
XLogP3.06
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-4-phenyl-9-(2-pyridin-2-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118562598
2-Methyl-9-(2-phenylethyl)-4-[5-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567534
2-Methyl-9-(2-phenylethyl)-4-[4-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567538
2-Methyl-9-(2-phenylethyl)-4-[2-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567545
2-Methyl-9-(2-phenylethyl)-4-[6-(trifluoromethyl)pyridin-3-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118567742
US10858373, Example 21
CID 135251276
(4aR,7aS)-6-benzyl-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775028
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-(pyridin-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775030
8-(2-Methoxyacetyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 97370307
N,N-dimethyl-3-oxo-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97372506
9-[2-(Dimethylamino)ethyl]-4-pyridin-3-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97392243
9-(3-Fluorophenyl)-4-(pyridin-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451051

Frequently Asked Questions

What is the IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 118743647) is 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cn1cccc1CN1CCC2(CC1)CN(c1ccccc1)C(=O)CO2.O=C(O)C(F)(F)F.
What is the InChIKey of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is RHFFMLIVKFZBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2.C2HF3O2/c1-21-11-5-8-18(21)14-22-12-9-20(10-13-22)16-23(19(24)15-25-20)17-6-3-2-4-7-17;3-2(4,5)1(6)7/h2-8,11H,9-10,12-16H2,1H3;(H,6,7).
What are the key properties of 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?
9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 453.46 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1-methylpyrrol-2-yl)methyl]-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).