3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

C20H29F3N4O3 — CID 126943737

IUPAC3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C20H29F3N4O3/c1-15(28)26-7-3-2-6-19(30,13-26)12-25-8-4-16(5-9-25)11-27-14-24-17(10-18(27)29)20(21,22)23/h10,14,16,30H,2-9,11-13H2,1H3
InChIKeyNLYJUHPCXLBVSJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP1.74
Rot. Bonds4

About 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943737) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943737
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESCC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1
InChIInChI=1S/C20H29F3N4O3/c1-15(28)26-7-3-2-6-19(30,13-26)12-25-8-4-16(5-9-25)11-27-14-24-17(10-18(27)29)20(21,22)23/h10,14,16,30H,2-9,11-13H2,1H3
InChIKeyNLYJUHPCXLBVSJ-UHFFFAOYSA-N
XLogP1.74
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943737) is 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is CC(=O)N1CCCCC(O)(CN2CCC(Cn3cnc(C(F)(F)F)cc3=O)CC2)C1.
What is the InChIKey of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is NLYJUHPCXLBVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3/c1-15(28)26-7-3-2-6-19(30,13-26)12-25-8-4-16(5-9-25)11-27-14-24-17(10-18(27)29)20(21,22)23/h10,14,16,30H,2-9,11-13H2,1H3.
What are the key properties of 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 430.47 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(1-acetyl-3-hydroxyazepan-3-yl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).