4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide

C21H22F3N3O3 — CID 134473024

IUPAC4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
SMILESNC(=O)CC(C(=O)c1ccccc1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)30-17-8-6-16(7-9-17)26-10-12-27(13-11-26)18(14-19(25)28)20(29)15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,25,28)
InChIKeyKZCSWABOPISTID-UHFFFAOYSA-N
MW421.42 g/mol
LogP2.83
Rot. Bonds7

About 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide

4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide (PubChem CID 134473024) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound Name4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
PubChem CID134473024
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide
SMILESNC(=O)CC(C(=O)c1ccccc1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C21H22F3N3O3/c22-21(23,24)30-17-8-6-16(7-9-17)26-10-12-27(13-11-26)18(14-19(25)28)20(29)15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,25,28)
InChIKeyKZCSWABOPISTID-UHFFFAOYSA-N
XLogP2.83
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide?
The IUPAC name of 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide (CID 134473024) is 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide.
What is the SMILES notation for 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide?
The canonical SMILES for 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide is NC(=O)CC(C(=O)c1ccccc1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide?
The InChIKey is KZCSWABOPISTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c22-21(23,24)30-17-8-6-16(7-9-17)26-10-12-27(13-11-26)18(14-19(25)28)20(29)15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H2,25,28).
What are the key properties of 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide?
4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide has a molecular weight of 421.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-phenyl-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 134473024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).