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

C14H14ClF3N4O — CID 123304019

IUPAC8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cncc(Cl)c1N1CCC2(CC1)C(=O)NN=C2C(F)(F)F
InChIInChI=1S/C14H14ClF3N4O/c1-8-6-19-7-9(15)10(8)22-4-2-13(3-5-22)11(14(16,17)18)20-21-12(13)23/h6-7H,2-5H2,1H3,(H,21,23)
InChIKeyJBXMGNLJFKDVIZ-UHFFFAOYSA-N
MW346.74 g/mol
LogP2.68
Rot. Bonds1

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

8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 123304019) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID123304019
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESCc1cncc(Cl)c1N1CCC2(CC1)C(=O)NN=C2C(F)(F)F
InChIInChI=1S/C14H14ClF3N4O/c1-8-6-19-7-9(15)10(8)22-4-2-13(3-5-22)11(14(16,17)18)20-21-12(13)23/h6-7H,2-5H2,1H3,(H,21,23)
InChIKeyJBXMGNLJFKDVIZ-UHFFFAOYSA-N
XLogP2.68
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one with MolForge

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Related Compounds

8-(3-Bromo-5-chloropyridin-4-yl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118395032
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
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
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
1-{[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]methyl}-4-piperidinecarbohydrazide
CID 110208457
8-(3-Bromo-5-chloro-4-pyridinyl)-1-ethyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118395019
4-Amino-1-[3-chloro-5-(1-methyl-7,7a-dihydroindazol-5-yl)-4-pyridinyl]piperidine-4-carboxamide
CID 118408058
8-[3-[4-(1-Amino-3-methyliminoprop-1-en-2-yl)phenyl]-5-chloro-4-pyridinyl]-1-ethyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 173784625

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 123304019) is 8-(3-chloro-5-methyl-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-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is Cc1cncc(Cl)c1N1CCC2(CC1)C(=O)NN=C2C(F)(F)F.
What is the InChIKey of 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is JBXMGNLJFKDVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-8-6-19-7-9(15)10(8)22-4-2-13(3-5-22)11(14(16,17)18)20-21-12(13)23/h6-7H,2-5H2,1H3,(H,21,23).
What are the key properties of 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 346.74 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 123304019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).