(4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C25H21F3N4O3 — CID 135302337

IUPAC(4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESO=C(c1cc(-c2nc3cc(OC(F)(F)F)ccc3o2)ccn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H21F3N4O3/c26-25(27,28)35-19-6-7-22-20(15-19)30-23(34-22)18-8-9-29-21(14-18)24(33)32-12-10-31(11-13-32)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
InChIKeyLVSVEGBVVQHGOT-UHFFFAOYSA-N
MW482.46 g/mol
LogP4.75
Rot. Bonds5

About (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

(4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 135302337) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID135302337
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name(4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESO=C(c1cc(-c2nc3cc(OC(F)(F)F)ccc3o2)ccn1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H21F3N4O3/c26-25(27,28)35-19-6-7-22-20(15-19)30-23(34-22)18-8-9-29-21(14-18)24(33)32-12-10-31(11-13-32)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2
InChIKeyLVSVEGBVVQHGOT-UHFFFAOYSA-N
XLogP4.75
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 135302337) is (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is O=C(c1cc(-c2nc3cc(OC(F)(F)F)ccc3o2)ccn1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is LVSVEGBVVQHGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c26-25(27,28)35-19-6-7-22-20(15-19)30-23(34-22)18-8-9-29-21(14-18)24(33)32-12-10-31(11-13-32)16-17-4-2-1-3-5-17/h1-9,14-15H,10-13,16H2.
What are the key properties of (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
(4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 482.46 g/mol, XLogP of 4.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[4-[5-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 135302337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).