4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid

C24H25F3N4O3 — CID 122193522

IUPAC4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIInChI=1S/C24H25F3N4O3/c25-24(26,27)16-2-7-21-19(14-16)22(20(15-29-21)23(32)33)30-18-5-3-17(4-6-18)28-8-1-9-31-10-12-34-13-11-31/h2-7,14-15,28H,1,8-13H2,(H,29,30)(H,32,33)
InChIKeyBUEOVKRGLJNKPN-UHFFFAOYSA-N
MW474.48 g/mol
LogP4.83
Rot. Bonds8

About 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid

4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid (PubChem CID 122193522) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid
PubChem CID122193522
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Name4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid
SMILESO=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIInChI=1S/C24H25F3N4O3/c25-24(26,27)16-2-7-21-19(14-16)22(20(15-29-21)23(32)33)30-18-5-3-17(4-6-18)28-8-1-9-31-10-12-34-13-11-31/h2-7,14-15,28H,1,8-13H2,(H,29,30)(H,32,33)
InChIKeyBUEOVKRGLJNKPN-UHFFFAOYSA-N
XLogP4.83
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The IUPAC name of 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid (CID 122193522) is 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid.
What is the SMILES notation for 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The canonical SMILES for 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid is O=C(O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1.
What is the InChIKey of 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
The InChIKey is BUEOVKRGLJNKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c25-24(26,27)16-2-7-21-19(14-16)22(20(15-29-21)23(32)33)30-18-5-3-17(4-6-18)28-8-1-9-31-10-12-34-13-11-31/h2-7,14-15,28H,1,8-13H2,(H,29,30)(H,32,33).
What are the key properties of 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid?
4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid has a molecular weight of 474.48 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylic acid is sourced from PubChem (CID 122193522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).