3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)

C19H26F6N2O6 — CID 154890984

IUPAC3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCCC2CCCO)c(=O)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2.2C2HF3O2/c1-12-7-8-13(15(19)16-12)11-17-9-3-2-5-14(17)6-4-10-18;2*3-2(4,5)1(6)7/h7-8,14,18H,2-6,9-11H2,1H3,(H,16,19);2*(H,6,7)
InChIKeyDHDLKCLMGBJKCW-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.08
Rot. Bonds5

About 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)

3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154890984) has the molecular formula C19H26F6N2O6 and a molecular weight of 492.41 g/mol. Its IUPAC name is 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID154890984
Molecular FormulaC19H26F6N2O6
Molecular Weight492.41 g/mol
Exact Mass492.17
IUPAC Name3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ccc(CN2CCCCC2CCCO)c(=O)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24N2O2.2C2HF3O2/c1-12-7-8-13(15(19)16-12)11-17-9-3-2-5-14(17)6-4-10-18;2*3-2(4,5)1(6)7/h7-8,14,18H,2-6,9-11H2,1H3,(H,16,19);2*(H,6,7)
InChIKeyDHDLKCLMGBJKCW-UHFFFAOYSA-N
XLogP3.08
TPSA130.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) (CID 154890984) is 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCCCC2CCCO)c(=O)[nH]1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DHDLKCLMGBJKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2.2C2HF3O2/c1-12-7-8-13(15(19)16-12)11-17-9-3-2-5-14(17)6-4-10-18;2*3-2(4,5)1(6)7/h7-8,14,18H,2-6,9-11H2,1H3,(H,16,19);2*(H,6,7).
What are the key properties of 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid)?
3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 492.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxypropyl)piperidin-1-yl]methyl]-6-methyl-1H-pyridin-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154890984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).