ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate

C25H26F3N3O2 — CID 2823595

IUPACethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)cc(NC3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C25H26F3N3O2/c1-2-33-24(32)18-8-9-21-20(14-18)22(15-23(30-21)25(26,27)28)29-19-10-12-31(13-11-19)16-17-6-4-3-5-7-17/h3-9,14-15,19H,2,10-13,16H2,1H3,(H,29,30)
InChIKeyRQVCOYSIWFCLHP-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.51
Rot. Bonds6

About ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate

ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate (PubChem CID 2823595) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate
PubChem CID2823595
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Nameethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)cc(NC3CCN(Cc4ccccc4)CC3)c2c1
InChIInChI=1S/C25H26F3N3O2/c1-2-33-24(32)18-8-9-21-20(14-18)22(15-23(30-21)25(26,27)28)29-19-10-12-31(13-11-19)16-17-6-4-3-5-7-17/h3-9,14-15,19H,2,10-13,16H2,1H3,(H,29,30)
InChIKeyRQVCOYSIWFCLHP-UHFFFAOYSA-N
XLogP5.51
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate?
The IUPAC name of ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate (CID 2823595) is ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate.
What is the SMILES notation for ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate?
The canonical SMILES for ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate is CCOC(=O)c1ccc2nc(C(F)(F)F)cc(NC3CCN(Cc4ccccc4)CC3)c2c1.
What is the InChIKey of ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate?
The InChIKey is RQVCOYSIWFCLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-2-33-24(32)18-8-9-21-20(14-18)22(15-23(30-21)25(26,27)28)29-19-10-12-31(13-11-19)16-17-6-4-3-5-7-17/h3-9,14-15,19H,2,10-13,16H2,1H3,(H,29,30).
What are the key properties of ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate?
ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate has a molecular weight of 457.50 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1-benzylpiperidin-4-yl)amino]-2-(trifluoromethyl)quinoline-6-carboxylate is sourced from PubChem (CID 2823595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).