7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one

C21H20F3N3O3 — CID 71701378

IUPAC7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)c(O)ccc12
InChIInChI=1S/C21H20F3N3O3/c1-13-10-19(29)30-20-15(13)3-4-17(28)16(20)12-26-6-8-27(9-7-26)18-5-2-14(11-25-18)21(22,23)24/h2-5,10-11,28H,6-9,12H2,1H3
InChIKeyNEKHRHPUDKTOMN-UHFFFAOYSA-N
MW419.40 g/mol
LogP3.54
Rot. Bonds3

About 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one

7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one (PubChem CID 71701378) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one
PubChem CID71701378
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc(=O)oc2c(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)c(O)ccc12
InChIInChI=1S/C21H20F3N3O3/c1-13-10-19(29)30-20-15(13)3-4-17(28)16(20)12-26-6-8-27(9-7-26)18-5-2-14(11-25-18)21(22,23)24/h2-5,10-11,28H,6-9,12H2,1H3
InChIKeyNEKHRHPUDKTOMN-UHFFFAOYSA-N
XLogP3.54
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one (CID 71701378) is 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one is Cc1cc(=O)oc2c(CN3CCN(c4ccc(C(F)(F)F)cn4)CC3)c(O)ccc12.
What is the InChIKey of 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is NEKHRHPUDKTOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-13-10-19(29)30-20-15(13)3-4-17(28)16(20)12-26-6-8-27(9-7-26)18-5-2-14(11-25-18)21(22,23)24/h2-5,10-11,28H,6-9,12H2,1H3.
What are the key properties of 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one?
7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 419.40 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-methyl-8-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 71701378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).