[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone

C22H20F4N2O3 — CID 139445464

IUPAC[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=C(c3ccc(F)cc3)c3cc(OC(F)(F)F)ccc3OC2)CC1
InChIInChI=1S/C22H20F4N2O3/c1-27-8-10-28(11-9-27)21(29)18-13-30-19-7-6-16(31-22(24,25)26)12-17(19)20(18)14-2-4-15(23)5-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyZXNXRGVNDDLNCK-UHFFFAOYSA-N
MW436.41 g/mol
LogP3.69
Rot. Bonds3

About [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone

[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 139445464) has the molecular formula C22H20F4N2O3 and a molecular weight of 436.41 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID139445464
Molecular FormulaC22H20F4N2O3
Molecular Weight436.41 g/mol
Exact Mass436.14
IUPAC Name[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=C(c3ccc(F)cc3)c3cc(OC(F)(F)F)ccc3OC2)CC1
InChIInChI=1S/C22H20F4N2O3/c1-27-8-10-28(11-9-27)21(29)18-13-30-19-7-6-16(31-22(24,25)26)12-17(19)20(18)14-2-4-15(23)5-3-14/h2-7,12H,8-11,13H2,1H3
InChIKeyZXNXRGVNDDLNCK-UHFFFAOYSA-N
XLogP3.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 139445464) is [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2=C(c3ccc(F)cc3)c3cc(OC(F)(F)F)ccc3OC2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZXNXRGVNDDLNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N2O3/c1-27-8-10-28(11-9-27)21(29)18-13-30-19-7-6-16(31-22(24,25)26)12-17(19)20(18)14-2-4-15(23)5-3-14/h2-7,12H,8-11,13H2,1H3.
What are the key properties of [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone?
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 436.41 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 139445464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).