ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate

C26H29F3N4O3 — CID 122193395

IUPACethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIInChI=1S/C26H29F3N4O3/c1-2-36-25(34)22-17-31-23-9-4-18(26(27,28)29)16-21(23)24(22)32-20-7-5-19(6-8-20)30-10-3-11-33-12-14-35-15-13-33/h4-9,16-17,30H,2-3,10-15H2,1H3,(H,31,32)
InChIKeyITQPSSHZDKJILG-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.31
Rot. Bonds9

About ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 122193395) has the molecular formula C26H29F3N4O3 and a molecular weight of 502.54 g/mol. Its IUPAC name is ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID122193395
Molecular FormulaC26H29F3N4O3
Molecular Weight502.54 g/mol
Exact Mass502.22
IUPAC Nameethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1
InChIInChI=1S/C26H29F3N4O3/c1-2-36-25(34)22-17-31-23-9-4-18(26(27,28)29)16-21(23)24(22)32-20-7-5-19(6-8-20)30-10-3-11-33-12-14-35-15-13-33/h4-9,16-17,30H,2-3,10-15H2,1H3,(H,31,32)
InChIKeyITQPSSHZDKJILG-UHFFFAOYSA-N
XLogP5.31
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate (CID 122193395) is ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Nc1ccc(NCCCN2CCOCC2)cc1.
What is the InChIKey of ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is ITQPSSHZDKJILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3/c1-2-36-25(34)22-17-31-23-9-4-18(26(27,28)29)16-21(23)24(22)32-20-7-5-19(6-8-20)30-10-3-11-33-12-14-35-15-13-33/h4-9,16-17,30H,2-3,10-15H2,1H3,(H,31,32).
What are the key properties of ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 502.54 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(3-morpholin-4-ylpropylamino)anilino]-6-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 122193395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).