4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid

C25H21F4N3O3 — CID 87368432

IUPAC4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(C(=O)N(F)c4cccc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C25H21F4N3O3/c26-25(27,28)19-2-1-3-22(16-19)32(29)23(33)17-4-8-20(9-5-17)30-12-14-31(15-13-30)21-10-6-18(7-11-21)24(34)35/h1-11,16H,12-15H2,(H,34,35)
InChIKeyHHHRTXPMTPNVKD-UHFFFAOYSA-N
MW487.45 g/mol
LogP5.26
Rot. Bonds5

About 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid

4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid (PubChem CID 87368432) has the molecular formula C25H21F4N3O3 and a molecular weight of 487.45 g/mol. Its IUPAC name is 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid
PubChem CID87368432
Molecular FormulaC25H21F4N3O3
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCN(c3ccc(C(=O)N(F)c4cccc(C(F)(F)F)c4)cc3)CC2)cc1
InChIInChI=1S/C25H21F4N3O3/c26-25(27,28)19-2-1-3-22(16-19)32(29)23(33)17-4-8-20(9-5-17)30-12-14-31(15-13-30)21-10-6-18(7-11-21)24(34)35/h1-11,16H,12-15H2,(H,34,35)
InChIKeyHHHRTXPMTPNVKD-UHFFFAOYSA-N
XLogP5.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
N-(4-phenylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]formamide
CID 53433016
4-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 70144203
4-[2,5-dihydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrrol-1-yl]benzoic acid
CID 91897558
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862
4-(4-acetylphenyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2210407
4-[4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 43826187
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
3-[N-carbamoyl-3-(trifluoromethyl)anilino]benzoic acid
CID 18471636
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid (CID 87368432) is 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCN(c3ccc(C(=O)N(F)c4cccc(C(F)(F)F)c4)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid?
The InChIKey is HHHRTXPMTPNVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3/c26-25(27,28)19-2-1-3-22(16-19)32(29)23(33)17-4-8-20(9-5-17)30-12-14-31(15-13-30)21-10-6-18(7-11-21)24(34)35/h1-11,16H,12-15H2,(H,34,35).
What are the key properties of 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid?
4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid has a molecular weight of 487.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[fluoro-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 87368432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).