4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid

C27H29F3N4O2 — CID 11613303

IUPAC4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C27H29F3N4O2/c28-27(29,30)23-4-3-5-24(19-23)34-16-14-33(15-17-34)13-2-1-11-31-25-18-22(10-12-32-25)20-6-8-21(9-7-20)26(35)36/h3-10,12,18-19H,1-2,11,13-17H2,(H,31,32)(H,35,36)
InChIKeyKWSFACYMIWDAGW-UHFFFAOYSA-N
MW498.55 g/mol
LogP5.48
Rot. Bonds9

About 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid

4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid (PubChem CID 11613303) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid
PubChem CID11613303
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1
InChIInChI=1S/C27H29F3N4O2/c28-27(29,30)23-4-3-5-24(19-23)34-16-14-33(15-17-34)13-2-1-11-31-25-18-22(10-12-32-25)20-6-8-21(9-7-20)26(35)36/h3-10,12,18-19H,1-2,11,13-17H2,(H,31,32)(H,35,36)
InChIKeyKWSFACYMIWDAGW-UHFFFAOYSA-N
XLogP5.48
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid?
The IUPAC name of 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid (CID 11613303) is 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid.
What is the SMILES notation for 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid?
The canonical SMILES for 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid is O=C(O)c1ccc(-c2ccnc(NCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1.
What is the InChIKey of 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid?
The InChIKey is KWSFACYMIWDAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c28-27(29,30)23-4-3-5-24(19-23)34-16-14-33(15-17-34)13-2-1-11-31-25-18-22(10-12-32-25)20-6-8-21(9-7-20)26(35)36/h3-10,12,18-19H,1-2,11,13-17H2,(H,31,32)(H,35,36).
What are the key properties of 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid?
4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid has a molecular weight of 498.55 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butylamino]-4-pyridinyl]benzoic acid is sourced from PubChem (CID 11613303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).