1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol

C23H24F3N5O3 — CID 90667611

IUPAC1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol
SMILES[2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(CC([2H])([2H])O)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)17-11-21(27-14-16-2-1-3-18(10-16)31(33)34)20-13-19(15-28-22(20)12-17)30-6-4-29(5-7-30)8-9-32/h1-3,10-13,15,27,32H,4-9,14H2/i9D2,14D
InChIKeyIEQYRWPMNVPDLX-BAVZAHHNSA-N
MW478.49 g/mol
LogP3.89
Rot. Bonds7

About 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol

1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol (PubChem CID 90667611) has the molecular formula C23H24F3N5O3 and a molecular weight of 478.49 g/mol. Its IUPAC name is 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol
PubChem CID90667611
Molecular FormulaC23H24F3N5O3
Molecular Weight478.49 g/mol
Exact Mass478.20
IUPAC Name1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol
SMILES[2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(CC([2H])([2H])O)CC3)cc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H24F3N5O3/c24-23(25,26)17-11-21(27-14-16-2-1-3-18(10-16)31(33)34)20-13-19(15-28-22(20)12-17)30-6-4-29(5-7-30)8-9-32/h1-3,10-13,15,27,32H,4-9,14H2/i9D2,14D
InChIKeyIEQYRWPMNVPDLX-BAVZAHHNSA-N
XLogP3.89
TPSA94.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.49
LogP ≤ 53.89
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'}

Analyze 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol 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 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol?
The IUPAC name of 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol (CID 90667611) is 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol?
The canonical SMILES for 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol is [2H]C(Nc1cc(C(F)(F)F)cc2ncc(N3CCN(CC([2H])([2H])O)CC3)cc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol?
The InChIKey is IEQYRWPMNVPDLX-BAVZAHHNSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c24-23(25,26)17-11-21(27-14-16-2-1-3-18(10-16)31(33)34)20-13-19(15-28-22(20)12-17)30-6-4-29(5-7-30)8-9-32/h1-3,10-13,15,27,32H,4-9,14H2/i9D2,14D.
What are the key properties of 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol?
1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol has a molecular weight of 478.49 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 90667611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).