1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid

C29H31F3N2O6S — CID 22763809

IUPAC1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C27H29F3N2O2S.C2H2O4/c28-27(29,30)23-11-7-12-24(21-23)32-19-17-31(18-20-32)16-8-15-26(22-9-3-1-4-10-22)35(33,34)25-13-5-2-6-14-25;3-1(4)2(5)6/h1-7,9-14,21,26H,8,15-20H2;(H,3,4)(H,5,6)
InChIKeySTVLJASUIANVQK-UHFFFAOYSA-N
MW592.64 g/mol
LogP4.98
Rot. Bonds8

About 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid

1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid (PubChem CID 22763809) has the molecular formula C29H31F3N2O6S and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid
PubChem CID22763809
Molecular FormulaC29H31F3N2O6S
Molecular Weight592.64 g/mol
Exact Mass592.19
IUPAC Name1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid
SMILESO=C(O)C(=O)O.O=S(=O)(c1ccccc1)C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1
InChIInChI=1S/C27H29F3N2O2S.C2H2O4/c28-27(29,30)23-11-7-12-24(21-23)32-19-17-31(18-20-32)16-8-15-26(22-9-3-1-4-10-22)35(33,34)25-13-5-2-6-14-25;3-1(4)2(5)6/h1-7,9-14,21,26H,8,15-20H2;(H,3,4)(H,5,6)
InChIKeySTVLJASUIANVQK-UHFFFAOYSA-N
XLogP4.98
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
1-[4-(4-chlorophenyl)sulfonyl-4-phenylbutyl]-4-phenylpiperazine
CID 22763786
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707
2-[(3R,4S)-1-(benzenesulfonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 45360514
1-hexyl-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3317565
N-(1-phenylethyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 22199208
1-(1,3-dihydroisoindol-2-yl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexan-1-one
CID 11532392
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
N-[2-(4-phenylpiperazin-1-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 42428628
1-(2-phenylethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 76852194
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid?
The IUPAC name of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid (CID 22763809) is 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid.
What is the SMILES notation for 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid?
The canonical SMILES for 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid is O=C(O)C(=O)O.O=S(=O)(c1ccccc1)C(CCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccccc1.
What is the InChIKey of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid?
The InChIKey is STVLJASUIANVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O2S.C2H2O4/c28-27(29,30)23-11-7-12-24(21-23)32-19-17-31(18-20-32)16-8-15-26(22-9-3-1-4-10-22)35(33,34)25-13-5-2-6-14-25;3-1(4)2(5)6/h1-7,9-14,21,26H,8,15-20H2;(H,3,4)(H,5,6).
What are the key properties of 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid?
1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid has a molecular weight of 592.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)-4-phenylbutyl]-4-[3-(trifluoromethyl)phenyl]piperazine;oxalic acid is sourced from PubChem (CID 22763809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).