2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid

C29H31FN6O2 — CID 72722911

IUPAC2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
SMILESO=C(O)CNc1cccc(Cn2cc(CN3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)nn2)c1
InChIInChI=1S/C29H31FN6O2/c30-25-10-8-23(9-11-25)28-7-2-1-5-24(28)19-34-12-14-35(15-13-34)20-27-21-36(33-32-27)18-22-4-3-6-26(16-22)31-17-29(37)38/h1-11,16,21,31H,12-15,17-20H2,(H,37,38)
InChIKeyISCQKBGTWFHGTR-UHFFFAOYSA-N
MW514.61 g/mol
LogP3.95
Rot. Bonds10

About 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid

2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid (PubChem CID 72722911) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
PubChem CID72722911
Molecular FormulaC29H31FN6O2
Molecular Weight514.61 g/mol
Exact Mass514.25
IUPAC Name2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid
SMILESO=C(O)CNc1cccc(Cn2cc(CN3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)nn2)c1
InChIInChI=1S/C29H31FN6O2/c30-25-10-8-23(9-11-25)28-7-2-1-5-24(28)19-34-12-14-35(15-13-34)20-27-21-36(33-32-27)18-22-4-3-6-26(16-22)31-17-29(37)38/h1-11,16,21,31H,12-15,17-20H2,(H,37,38)
InChIKeyISCQKBGTWFHGTR-UHFFFAOYSA-N
XLogP3.95
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
The IUPAC name of 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid (CID 72722911) is 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid is O=C(O)CNc1cccc(Cn2cc(CN3CCN(Cc4ccccc4-c4ccc(F)cc4)CC3)nn2)c1.
What is the InChIKey of 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
The InChIKey is ISCQKBGTWFHGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O2/c30-25-10-8-23(9-11-25)28-7-2-1-5-24(28)19-34-12-14-35(15-13-34)20-27-21-36(33-32-27)18-22-4-3-6-26(16-22)31-17-29(37)38/h1-11,16,21,31H,12-15,17-20H2,(H,37,38).
What are the key properties of 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid?
2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid has a molecular weight of 514.61 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[[4-[[2-(4-fluorophenyl)phenyl]methyl]piperazin-1-yl]methyl]triazol-1-yl]methyl]anilino]acetic acid is sourced from PubChem (CID 72722911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).