3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid

C20H17F3N4O3 — CID 126720250

IUPAC3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid
SMILES[N-]=[N+]=Nc1cc(C(=O)O)cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)19(30)27-7-5-14(6-8-27)12-1-3-13(4-2-12)15-9-16(18(28)29)11-17(10-15)25-26-24/h1-4,9-11,14H,5-8H2,(H,28,29)
InChIKeyTTWPMPGIKBEPLO-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.26
Rot. Bonds4

About 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid

3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid (PubChem CID 126720250) has the molecular formula C20H17F3N4O3 and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid
PubChem CID126720250
Molecular FormulaC20H17F3N4O3
Molecular Weight418.38 g/mol
Exact Mass418.13
IUPAC Name3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid
SMILES[N-]=[N+]=Nc1cc(C(=O)O)cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)c1
InChIInChI=1S/C20H17F3N4O3/c21-20(22,23)19(30)27-7-5-14(6-8-27)12-1-3-13(4-2-12)15-9-16(18(28)29)11-17(10-15)25-26-24/h1-4,9-11,14H,5-8H2,(H,28,29)
InChIKeyTTWPMPGIKBEPLO-UHFFFAOYSA-N
XLogP5.26
TPSA106.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid?
The IUPAC name of 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid (CID 126720250) is 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid.
What is the SMILES notation for 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid?
The canonical SMILES for 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid is [N-]=[N+]=Nc1cc(C(=O)O)cc(-c2ccc(C3CCN(C(=O)C(F)(F)F)CC3)cc2)c1.
What is the InChIKey of 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid?
The InChIKey is TTWPMPGIKBEPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O3/c21-20(22,23)19(30)27-7-5-14(6-8-27)12-1-3-13(4-2-12)15-9-16(18(28)29)11-17(10-15)25-26-24/h1-4,9-11,14H,5-8H2,(H,28,29).
What are the key properties of 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid?
3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid has a molecular weight of 418.38 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-5-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]benzoic acid is sourced from PubChem (CID 126720250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).