2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid

C23H22F3N5O4 — CID 52937417

IUPAC2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)16-9-20(27-12-15-2-1-3-17(8-15)31(34)35)19-11-18(13-28-21(19)10-16)30-6-4-29(5-7-30)14-22(32)33/h1-3,8-11,13,27H,4-7,12,14H2,(H,32,33)
InChIKeyUCWHFHWEPQLGHG-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.98
Rot. Bonds7

About 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid

2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid (PubChem CID 52937417) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid
PubChem CID52937417
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Name2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1
InChIInChI=1S/C23H22F3N5O4/c24-23(25,26)16-9-20(27-12-15-2-1-3-17(8-15)31(34)35)19-11-18(13-28-21(19)10-16)30-6-4-29(5-7-30)14-22(32)33/h1-3,8-11,13,27H,4-7,12,14H2,(H,32,33)
InChIKeyUCWHFHWEPQLGHG-UHFFFAOYSA-N
XLogP3.98
TPSA111.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid (CID 52937417) is 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc([N+](=O)[O-])c4)c3c2)CC1.
What is the InChIKey of 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid?
The InChIKey is UCWHFHWEPQLGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c24-23(25,26)16-9-20(27-12-15-2-1-3-17(8-15)31(34)35)19-11-18(13-28-21(19)10-16)30-6-4-29(5-7-30)14-22(32)33/h1-3,8-11,13,27H,4-7,12,14H2,(H,32,33).
What are the key properties of 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid?
2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid has a molecular weight of 489.45 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[(3-nitrophenyl)methylamino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 52937417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).