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

C13H11BrClF3N4O — CID 118395032

IUPAC8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NN=C(C(F)(F)F)C12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C13H11BrClF3N4O/c14-7-5-19-6-8(15)9(7)22-3-1-12(2-4-22)10(13(16,17)18)20-21-11(12)23/h5-6H,1-4H2,(H,21,23)
InChIKeyNESWBQHXVKWBOO-UHFFFAOYSA-N
MW411.61 g/mol
LogP3.13
Rot. Bonds1

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

8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 118395032) has the molecular formula C13H11BrClF3N4O and a molecular weight of 411.61 g/mol. Its IUPAC name is 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID118395032
Molecular FormulaC13H11BrClF3N4O
Molecular Weight411.61 g/mol
Exact Mass409.98
IUPAC Name8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NN=C(C(F)(F)F)C12CCN(c1c(Cl)cncc1Br)CC2
InChIInChI=1S/C13H11BrClF3N4O/c14-7-5-19-6-8(15)9(7)22-3-1-12(2-4-22)10(13(16,17)18)20-21-11(12)23/h5-6H,1-4H2,(H,21,23)
InChIKeyNESWBQHXVKWBOO-UHFFFAOYSA-N
XLogP3.13
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-Bromo-5-chloro-4-pyridinyl)-4-fluoropiperidine-4-carboxamide
CID 118408029
8-(3-Bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408094
(3R)-8-(3-bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 118408101
8-(3-Chloro-5-methyl-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 123304019
(3S)-8-(3-bromo-5-chloropyridin-4-yl)-3-(trifluoromethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 129037606
1-(3-bromo-5-chloro-4-pyridinyl)-4-fluoro-N-methylpiperidine-4-carboxamide
CID 137411448
1-(3-Bromo-5-chloropyridin-4-yl)piperidine-4-carboxamide
CID 45274281
8-(3-Bromo-5-chloro-4-pyridinyl)-1-ethyl-2,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 118395019
8-(3-Bromo-5-chloropyridin-4-yl)-2,8-diazaspiro[4.5]decan-1-one
CID 118395084
4-Amino-1-(3-bromo-5-chloro-4-pyridinyl)piperidine-4-carboxamide
CID 118395108
8-(3-Bromo-5-chloro-4-pyridinyl)-2,8-diazaspiro[4.5]decane-1,3-dione
CID 118408010
8-(3-Bromo-5-chloro-4-pyridinyl)-1,2,8-triazaspiro[4.5]decan-3-one
CID 118408031

Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 118395032) is 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NN=C(C(F)(F)F)C12CCN(c1c(Cl)cncc1Br)CC2.
What is the InChIKey of 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is NESWBQHXVKWBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClF3N4O/c14-7-5-19-6-8(15)9(7)22-3-1-12(2-4-22)10(13(16,17)18)20-21-11(12)23/h5-6H,1-4H2,(H,21,23).
What are the key properties of 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one?
8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 411.61 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-5-chloro-4-pyridinyl)-1-(trifluoromethyl)-2,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 118395032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).