8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one

C23H20ClF3N5O+ — CID 123138516

IUPAC8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC[N+]1=CC(c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2)=C1
InChIInChI=1S/C23H19ClF3N5O/c1-31-12-16(13-31)14-2-4-15(5-3-14)17-10-28-11-18(24)19(17)32-8-6-22(7-9-32)20(23(25,26)27)29-30-21(22)33/h2-5,10-13H,6-9H2,1H3/p+1
InChIKeyMCBZKBZMWWAXIT-UHFFFAOYSA-O
MW474.89 g/mol
LogP4.10
Rot. Bonds3

About 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one

8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123138516) has the molecular formula C23H20ClF3N5O+ and a molecular weight of 474.89 g/mol. Its IUPAC name is 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123138516
Molecular FormulaC23H20ClF3N5O+
Molecular Weight474.89 g/mol
Exact Mass474.13
IUPAC Name8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESC[N+]1=CC(c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2)=C1
InChIInChI=1S/C23H19ClF3N5O/c1-31-12-16(13-31)14-2-4-15(5-3-14)17-10-28-11-18(24)19(17)32-8-6-22(7-9-32)20(23(25,26)27)29-30-21(22)33/h2-5,10-13H,6-9H2,1H3/p+1
InChIKeyMCBZKBZMWWAXIT-UHFFFAOYSA-O
XLogP4.10
TPSA60.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.89
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Cct251545
CID 77050682
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3-Chloro-5-(4-fluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275571
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
1-[3-Chloro-5-[4-(trifluoromethyl)phenyl]pyridin-4-yl]piperidine-4-carboxamide
CID 45275572
1-(3-Chloro-5-(3,4-difluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275882
5-(3-Chloro-pyridin-4-YL)-6-(4-trifluoromethyl-phenyl)-4,5-dihydro-2H-pyridazin-3-one
CID 58851939
8-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]pyridin-4-yl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118395050
1-[3-Chloro-5-[4-(1-methylpyrazol-4-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
CID 118408127
8-(3-Chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123304019
1-[3-Chloro-5-[4-(1-imino-3-methyliminopropan-2-yl)phenyl]-4-pyridinyl]-4-fluoropiperidine-4-carboxamide
CID 123697201
8-[3-[4-(1-Amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 146863343

Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123138516) is 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is C[N+]1=CC(c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)C(=O)NN=C4C(F)(F)F)cc2)=C1.
What is the InChIKey of 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is MCBZKBZMWWAXIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H19ClF3N5O/c1-31-12-16(13-31)14-2-4-15(5-3-14)17-10-28-11-18(24)19(17)32-8-6-22(7-9-32)20(23(25,26)27)29-30-21(22)33/h2-5,10-13H,6-9H2,1H3/p+1.
What are the key properties of 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 474.89 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-[4-(1-methylazet-1-ium-3-yl)phenyl]-4-pyridinyl]-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123138516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).