[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone

C24H22F3N3O3 — CID 4263257

IUPAC[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1
InChIInChI=1S/C24H22F3N3O3/c1-32-20-9-5-19(6-10-20)29-12-14-30(15-13-29)23(31)17-2-7-21(8-3-17)33-22-11-4-18(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
InChIKeyOGXDWMPIRCPOCW-UHFFFAOYSA-N
MW457.45 g/mol
LogP4.86
Rot. Bonds5

About [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone

[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone (PubChem CID 4263257) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
PubChem CID4263257
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1
InChIInChI=1S/C24H22F3N3O3/c1-32-20-9-5-19(6-10-20)29-12-14-30(15-13-29)23(31)17-2-7-21(8-3-17)33-22-11-4-18(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3
InChIKeyOGXDWMPIRCPOCW-UHFFFAOYSA-N
XLogP4.86
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The IUPAC name of [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone (CID 4263257) is [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone.
What is the SMILES notation for [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The canonical SMILES for [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cn4)cc3)CC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
The InChIKey is OGXDWMPIRCPOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c1-32-20-9-5-19(6-10-20)29-12-14-30(15-13-29)23(31)17-2-7-21(8-3-17)33-22-11-4-18(16-28-22)24(25,26)27/h2-11,16H,12-15H2,1H3.
What are the key properties of [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone?
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone has a molecular weight of 457.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone is sourced from PubChem (CID 4263257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).