(5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C20H24F3N3O2 — CID 2742899

IUPAC(5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N3O2/c1-13-14(12-16(28-13)19(2,3)4)18(27)26-10-8-25(9-11-26)17-15(20(21,22)23)6-5-7-24-17/h5-7,12H,8-11H2,1-4H3
InChIKeyFLVLKLDBXZNHSK-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.26
Rot. Bonds2

About (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 2742899) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID2742899
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Name(5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C20H24F3N3O2/c1-13-14(12-16(28-13)19(2,3)4)18(27)26-10-8-25(9-11-26)17-15(20(21,22)23)6-5-7-24-17/h5-7,12H,8-11H2,1-4H3
InChIKeyFLVLKLDBXZNHSK-UHFFFAOYSA-N
XLogP4.26
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 2742899) is (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1oc(C(C)(C)C)cc1C(=O)N1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FLVLKLDBXZNHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-13-14(12-16(28-13)19(2,3)4)18(27)26-10-8-25(9-11-26)17-15(20(21,22)23)6-5-7-24-17/h5-7,12H,8-11H2,1-4H3.
What are the key properties of (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 395.43 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methylfuran-3-yl)-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 2742899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).