2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone

C25H21F3N2O2 — CID 108533885

IUPAC2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H21F3N2O2/c26-20-12-11-19(22(27)23(20)28)24(31)29-13-15-30(16-14-29)25(32)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2
InChIKeyMCGGPPWVJDQALQ-UHFFFAOYSA-N
MW438.45 g/mol
LogP4.22
Rot. Bonds4

About 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone

2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 108533885) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID108533885
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H21F3N2O2/c26-20-12-11-19(22(27)23(20)28)24(31)29-13-15-30(16-14-29)25(32)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2
InChIKeyMCGGPPWVJDQALQ-UHFFFAOYSA-N
XLogP4.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone (CID 108533885) is 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone is O=C(c1ccc(F)c(F)c1F)N1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is MCGGPPWVJDQALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c26-20-12-11-19(22(27)23(20)28)24(31)29-13-15-30(16-14-29)25(32)21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,21H,13-16H2.
What are the key properties of 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone?
2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 438.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108533885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).