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

C16H21F3N4O — CID 72941260

IUPAC1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2ccc(C(F)(F)F)cn2)CC12CCNC(=O)CC2
InChIInChI=1S/C16H21F3N4O/c1-22-8-9-23(11-15(22)5-4-14(24)20-7-6-15)13-3-2-12(10-21-13)16(17,18)19/h2-3,10H,4-9,11H2,1H3,(H,20,24)
InChIKeyYVTWOIWJFHBXMK-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.89
Rot. Bonds1

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

1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72941260) has the molecular formula C16H21F3N4O and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72941260
Molecular FormulaC16H21F3N4O
Molecular Weight342.37 g/mol
Exact Mass342.17
IUPAC Name1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CCN(c2ccc(C(F)(F)F)cn2)CC12CCNC(=O)CC2
InChIInChI=1S/C16H21F3N4O/c1-22-8-9-23(11-15(22)5-4-14(24)20-7-6-15)13-3-2-12(10-21-13)16(17,18)19/h2-3,10H,4-9,11H2,1H3,(H,20,24)
InChIKeyYVTWOIWJFHBXMK-UHFFFAOYSA-N
XLogP1.89
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72941260) is 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CCN(c2ccc(C(F)(F)F)cn2)CC12CCNC(=O)CC2.
What is the InChIKey of 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is YVTWOIWJFHBXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O/c1-22-8-9-23(11-15(22)5-4-14(24)20-7-6-15)13-3-2-12(10-21-13)16(17,18)19/h2-3,10H,4-9,11H2,1H3,(H,20,24).
What are the key properties of 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one?
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 342.37 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72941260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).