[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

C20H18F3N5O3 — CID 53327861

IUPAC[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)nc1
InChIInChI=1S/C20H18F3N5O3/c1-30-15-5-6-16(24-12-15)27-7-9-28(10-8-27)18(29)14-4-2-3-13(11-14)17-25-19(31-26-17)20(21,22)23/h2-6,11-12H,7-10H2,1H3
InChIKeyHZKWBVYPFIGLGW-UHFFFAOYSA-N
MW433.39 g/mol
LogP3.12
Rot. Bonds4

About [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone

[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (PubChem CID 53327861) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.

Molecular Properties

Compound Name[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
PubChem CID53327861
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)nc1
InChIInChI=1S/C20H18F3N5O3/c1-30-15-5-6-16(24-12-15)27-7-9-28(10-8-27)18(29)14-4-2-3-13(11-14)17-25-19(31-26-17)20(21,22)23/h2-6,11-12H,7-10H2,1H3
InChIKeyHZKWBVYPFIGLGW-UHFFFAOYSA-N
XLogP3.12
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The IUPAC name of [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone (CID 53327861) is [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone.
What is the SMILES notation for [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The canonical SMILES for [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is COc1ccc(N2CCN(C(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)CC2)nc1.
What is the InChIKey of [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
The InChIKey is HZKWBVYPFIGLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-30-15-5-6-16(24-12-15)27-7-9-28(10-8-27)18(29)14-4-2-3-13(11-14)17-25-19(31-26-17)20(21,22)23/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone?
[4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone has a molecular weight of 433.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methoxy-2-pyridinyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone is sourced from PubChem (CID 53327861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).