ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate

C20H25F3N2O2 — CID 166442510

IUPACethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2ccc(C(C)C)cc2c1NC(C)(C)C
InChIInChI=1S/C20H25F3N2O2/c1-7-27-18(26)15-16(25-19(4,5)6)13-10-12(11(2)3)8-9-14(13)24-17(15)20(21,22)23/h8-11H,7H2,1-6H3,(H,24,25)
InChIKeyQRFFEYWEIZLRNO-UHFFFAOYSA-N
MW382.43 g/mol
LogP5.76
Rot. Bonds4

About ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate

ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 166442510) has the molecular formula C20H25F3N2O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID166442510
Molecular FormulaC20H25F3N2O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Nameethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)nc2ccc(C(C)C)cc2c1NC(C)(C)C
InChIInChI=1S/C20H25F3N2O2/c1-7-27-18(26)15-16(25-19(4,5)6)13-10-12(11(2)3)8-9-14(13)24-17(15)20(21,22)23/h8-11H,7H2,1-6H3,(H,24,25)
InChIKeyQRFFEYWEIZLRNO-UHFFFAOYSA-N
XLogP5.76
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 6-fluoro-2-methyl-3-quinolinecarboxylate
CID 663463
2-Methylquinoline-3-carboxylic acid ethyl ester
CID 647634
1-(3-{[(4-Amino-5-fluoro-2-methylquinolin-3-yl)methoxy]methyl}phenyl)-2,2,2-trifluoroethan-1-one
CID 11132948
Ethyl 4-((4-(diethylamino)phenyl)amino)-6-methylquinoline-3-carboxylate
CID 1568449
Ethyl 2-methyl-4-phenylquinoline-3-carboxylate
CID 710825
Methyl 2-methyl-4-phenyl-3-quinolinecarboxylate
CID 1215170
1-(3-{[(4-Amino-2-methylquinolin-3-yl)methoxy]methyl}phenyl)-2,2,2-trifluoroethan-1-one
CID 11122302
Ethyl 2,4-dimethylquinoline-3-carboxylate
CID 2501158
Ethyl 4-[benzyl(methyl)amino]-6-methylquinoline-3-carboxylate
CID 696527
Methyl 4-((2,6-dimethylquinolin-4-yl)amino)benzoate hydrochloride
CID 2789795
Ethyl 4-(4-acetylanilino)-8-methylquinoline-3-carboxylate
CID 705510
Ethyl 6-methyl-4-{[4-(4-morpholinyl)phenyl]amino}-3-quinolinecarboxylate
CID 1190554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate (CID 166442510) is ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)nc2ccc(C(C)C)cc2c1NC(C)(C)C.
What is the InChIKey of ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is QRFFEYWEIZLRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2/c1-7-27-18(26)15-16(25-19(4,5)6)13-10-12(11(2)3)8-9-14(13)24-17(15)20(21,22)23/h8-11H,7H2,1-6H3,(H,24,25).
What are the key properties of ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(tert-butylamino)-6-propan-2-yl-2-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 166442510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).