4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H20ClF3N4O — CID 70768110

IUPAC4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2ncc(Cl)cc2C(F)(F)F)CC12CCNC(=O)CC2
InChIInChI=1S/C16H20ClF3N4O/c1-23-6-7-24(10-15(23)3-2-13(25)21-5-4-15)14-12(16(18,19)20)8-11(17)9-22-14/h8-9H,2-7,10H2,1H3,(H,21,25)
InChIKeyZBIWFRFVZJIKCG-UHFFFAOYSA-N
MW376.81 g/mol
LogP2.54
Rot. Bonds1

About 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one

4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 70768110) has the molecular formula C16H20ClF3N4O and a molecular weight of 376.81 g/mol. Its IUPAC name is 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID70768110
Molecular FormulaC16H20ClF3N4O
Molecular Weight376.81 g/mol
Exact Mass376.13
IUPAC Name4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2ncc(Cl)cc2C(F)(F)F)CC12CCNC(=O)CC2
InChIInChI=1S/C16H20ClF3N4O/c1-23-6-7-24(10-15(23)3-2-13(25)21-5-4-15)14-12(16(18,19)20)8-11(17)9-22-14/h8-9H,2-7,10H2,1H3,(H,21,25)
InChIKeyZBIWFRFVZJIKCG-UHFFFAOYSA-N
XLogP2.54
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 70768110) is 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(c2ncc(Cl)cc2C(F)(F)F)CC12CCNC(=O)CC2.
What is the InChIKey of 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is ZBIWFRFVZJIKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N4O/c1-23-6-7-24(10-15(23)3-2-13(25)21-5-4-15)14-12(16(18,19)20)8-11(17)9-22-14/h8-9H,2-7,10H2,1H3,(H,21,25).
What are the key properties of 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 376.81 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-3-(trifluoromethyl)-2-pyridinyl]-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 70768110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).