4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C25H22F5N3O6S — CID 146054116

IUPAC4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H21F2N3O4S.C2HF3O2/c24-17-5-7-19(8-6-17)27-10-12-28(13-11-27)22-9-4-16(23(29)30)14-21(22)26-33(31,32)20-3-1-2-18(25)15-20;3-2(4,5)1(6)7/h1-9,14-15,26H,10-13H2,(H,29,30);(H,6,7)
InChIKeyUEFOQKBKNGOPHN-UHFFFAOYSA-N
MW587.52 g/mol
LogP4.42
Rot. Bonds6

About 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054116) has the molecular formula C25H22F5N3O6S and a molecular weight of 587.52 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146054116
Molecular FormulaC25H22F5N3O6S
Molecular Weight587.52 g/mol
Exact Mass587.11
IUPAC Name4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H21F2N3O4S.C2HF3O2/c24-17-5-7-19(8-6-17)27-10-12-28(13-11-27)22-9-4-16(23(29)30)14-21(22)26-33(31,32)20-3-1-2-18(25)15-20;3-2(4,5)1(6)7/h1-9,14-15,26H,10-13H2,(H,29,30);(H,6,7)
InChIKeyUEFOQKBKNGOPHN-UHFFFAOYSA-N
XLogP4.42
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.52
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-fluorophenyl)sulfonylamino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46291743
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054057
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid
CID 46291786
3-[(2,5-dimethylphenyl)sulfonylamino]-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054110
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
3-[(3-fluorophenyl)sulfonylamino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50767050
3-(benzenesulfonamido)-4-[4-(4-chlorophenyl)piperazin-1-yl]benzoic acid
CID 46291835
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 46291912
4-[4-(2-chlorophenyl)piperazin-1-yl]-3-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054006
3-[(4-fluorophenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid
CID 46292418
3-[(4-fluorophenyl)sulfonylamino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054188
3-[(3-fluorophenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid
CID 46292372

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054116) is 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)c(NS(=O)(=O)c2cccc(F)c2)c1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UEFOQKBKNGOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O4S.C2HF3O2/c24-17-5-7-19(8-6-17)27-10-12-28(13-11-27)22-9-4-16(23(29)30)14-21(22)26-33(31,32)20-3-1-2-18(25)15-20;3-2(4,5)1(6)7/h1-9,14-15,26H,10-13H2,(H,29,30);(H,6,7).
What are the key properties of 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 587.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).