7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one

C22H20F3NO3 — CID 70690682

IUPAC7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCN1CCC(Oc2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H20F3NO3/c1-26-9-7-17(8-10-26)28-18-6-5-15-12-19(21(27)29-20(15)13-18)14-3-2-4-16(11-14)22(23,24)25/h2-6,11-13,17H,7-10H2,1H3
InChIKeyYBRUUAQYHRHEST-UHFFFAOYSA-N
MW403.40 g/mol
LogP4.95
Rot. Bonds3

About 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one

7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 70690682) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID70690682
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one
SMILESCN1CCC(Oc2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H20F3NO3/c1-26-9-7-17(8-10-26)28-18-6-5-15-12-19(21(27)29-20(15)13-18)14-3-2-4-16(11-14)22(23,24)25/h2-6,11-13,17H,7-10H2,1H3
InChIKeyYBRUUAQYHRHEST-UHFFFAOYSA-N
XLogP4.95
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one (CID 70690682) is 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one is CN1CCC(Oc2ccc3cc(-c4cccc(C(F)(F)F)c4)c(=O)oc3c2)CC1.
What is the InChIKey of 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is YBRUUAQYHRHEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c1-26-9-7-17(8-10-26)28-18-6-5-15-12-19(21(27)29-20(15)13-18)14-3-2-4-16(11-14)22(23,24)25/h2-6,11-13,17H,7-10H2,1H3.
What are the key properties of 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one?
7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 403.40 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpiperidin-4-yl)oxy-3-[3-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 70690682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).