ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C24H31F3N4O2 — CID 67506285

IUPACethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCCc1cnc(N[C@H]2CC(CC)(CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1
InChIInChI=1S/C24H31F3N4O2/c1-5-9-16-14-28-21(29-15-16)30-19-13-23(6-2,7-3)31(22(32)33-8-4)20-11-10-17(12-18(19)20)24(25,26)27/h10-12,14-15,19H,5-9,13H2,1-4H3,(H,28,29,30)/t19-/m0/s1
InChIKeyZTKLSCDGQAIYLI-IBGZPJMESA-N
MW464.53 g/mol
LogP6.53
Rot. Bonds7

About ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 67506285) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
PubChem CID67506285
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Nameethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCCCc1cnc(N[C@H]2CC(CC)(CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1
InChIInChI=1S/C24H31F3N4O2/c1-5-9-16-14-28-21(29-15-16)30-19-13-23(6-2,7-3)31(22(32)33-8-4)20-11-10-17(12-18(19)20)24(25,26)27/h10-12,14-15,19H,5-9,13H2,1-4H3,(H,28,29,30)/t19-/m0/s1
InChIKeyZTKLSCDGQAIYLI-IBGZPJMESA-N
XLogP6.53
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 67506285) is ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CCCc1cnc(N[C@H]2CC(CC)(CC)N(C(=O)OCC)c3ccc(C(F)(F)F)cc32)nc1.
What is the InChIKey of ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is ZTKLSCDGQAIYLI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-5-9-16-14-28-21(29-15-16)30-19-13-23(6-2,7-3)31(22(32)33-8-4)20-11-10-17(12-18(19)20)24(25,26)27/h10-12,14-15,19H,5-9,13H2,1-4H3,(H,28,29,30)/t19-/m0/s1.
What are the key properties of ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 464.53 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2,2-diethyl-4-[(5-propylpyrimidin-2-yl)amino]-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 67506285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).