ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate

C22H28F3N3O3 — CID 3080175

IUPACethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H28F3N3O3/c1-5-10-28(11-6-2)20(29)14(4)27-19-16-9-8-15(22(23,24)25)12-18(16)26-13-17(19)21(30)31-7-3/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,26,27)
InChIKeyRRILIJHOFZMDMY-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.88
Rot. Bonds9

About ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 3080175) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID3080175
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC Nameethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H28F3N3O3/c1-5-10-28(11-6-2)20(29)14(4)27-19-16-9-8-15(22(23,24)25)12-18(16)26-13-17(19)21(30)31-7-3/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,26,27)
InChIKeyRRILIJHOFZMDMY-UHFFFAOYSA-N
XLogP4.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate (CID 3080175) is ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate is CCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2cc(C(F)(F)F)ccc12.
What is the InChIKey of ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is RRILIJHOFZMDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-5-10-28(11-6-2)20(29)14(4)27-19-16-9-8-15(22(23,24)25)12-18(16)26-13-17(19)21(30)31-7-3/h8-9,12-14H,5-7,10-11H2,1-4H3,(H,26,27).
What are the key properties of ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 439.48 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 3080175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).