5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one

C22H26F3N5O3 — CID 134451140

IUPAC5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one
SMILESC/N=C(/c1ncn(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)c(=O)c1N)C(F)(F)F
InChIInChI=1S/C22H26F3N5O3/c1-27-19(22(23,24)25)18-17(26)20(32)30(14-28-18)13-21(33)9-11-29(12-10-21)16(31)8-7-15-5-3-2-4-6-15/h2-6,14,33H,7-13,26H2,1H3/b27-19-
InChIKeyKKHLLSNILQNMAA-DIBXZPPDSA-N
MW465.48 g/mol
LogP1.79
Rot. Bonds6

About 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one

5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one (PubChem CID 134451140) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one
PubChem CID134451140
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one
SMILESC/N=C(/c1ncn(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)c(=O)c1N)C(F)(F)F
InChIInChI=1S/C22H26F3N5O3/c1-27-19(22(23,24)25)18-17(26)20(32)30(14-28-18)13-21(33)9-11-29(12-10-21)16(31)8-7-15-5-3-2-4-6-15/h2-6,14,33H,7-13,26H2,1H3/b27-19-
InChIKeyKKHLLSNILQNMAA-DIBXZPPDSA-N
XLogP1.79
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one?
The IUPAC name of 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one (CID 134451140) is 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one?
The canonical SMILES for 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one is C/N=C(/c1ncn(CC2(O)CCN(C(=O)CCc3ccccc3)CC2)c(=O)c1N)C(F)(F)F.
What is the InChIKey of 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one?
The InChIKey is KKHLLSNILQNMAA-DIBXZPPDSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-27-19(22(23,24)25)18-17(26)20(32)30(14-28-18)13-21(33)9-11-29(12-10-21)16(31)8-7-15-5-3-2-4-6-15/h2-6,14,33H,7-13,26H2,1H3/b27-19-.
What are the key properties of 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one?
5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one has a molecular weight of 465.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-[N-methyl-C-(trifluoromethyl)carbonimidoyl]pyrimidin-4-one is sourced from PubChem (CID 134451140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).