4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one

C23H26F3N3O2 — CID 56551539

IUPAC4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(C(=O)CNc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N3O2/c24-23(25,26)19-9-5-10-20(16-19)27-17-22(31)29-14-12-28(13-15-29)21(30)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,16,27H,4,8,11-15,17H2
InChIKeyKSRYNXGBYFLBIR-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.81
Rot. Bonds7

About 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one

4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one (PubChem CID 56551539) has the molecular formula C23H26F3N3O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
PubChem CID56551539
Molecular FormulaC23H26F3N3O2
Molecular Weight433.47 g/mol
Exact Mass433.20
IUPAC Name4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
SMILESO=C(CCCc1ccccc1)N1CCN(C(=O)CNc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H26F3N3O2/c24-23(25,26)19-9-5-10-20(16-19)27-17-22(31)29-14-12-28(13-15-29)21(30)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,16,27H,4,8,11-15,17H2
InChIKeyKSRYNXGBYFLBIR-UHFFFAOYSA-N
XLogP3.81
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]pentan-1-one
CID 56552591
1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552757
N-[3-[[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]amino]phenyl]-3-phenylpropanamide
CID 54837317
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
2-[3-(3-phenylpropoxy)anilino]-1-piperidin-1-ylethanone
CID 54828029
1-(2,3-dihydroindol-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 4818722
1-[4-(2-ethoxyphenoxy)piperidin-1-yl]-2-[3-(trifluoromethyl)anilino]ethanone
CID 56552560
1-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-4-phenylbutan-1-one
CID 119764304
(2S)-2-[[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutanoyl]amino]-4-phenyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 69283054
N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidine-4-carboxamide
CID 56552655
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
2-(3-tert-butylanilino)-1-morpholin-4-ylethanone
CID 59090711

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one?
The IUPAC name of 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one (CID 56551539) is 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one is O=C(CCCc1ccccc1)N1CCN(C(=O)CNc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one?
The InChIKey is KSRYNXGBYFLBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2/c24-23(25,26)19-9-5-10-20(16-19)27-17-22(31)29-14-12-28(13-15-29)21(30)11-4-8-18-6-2-1-3-7-18/h1-3,5-7,9-10,16,27H,4,8,11-15,17H2.
What are the key properties of 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one?
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one has a molecular weight of 433.47 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 56551539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).