ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate

C25H25F3N4O5 — CID 143146807

IUPACethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)N(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)C1
InChIInChI=1S/C25H25F3N4O5/c1-5-36-24(34)16-10-12(2)11-32(16)23(33)20-21(13(3)29)37-22(31-20)15-6-8-17(35-4)19-14(15)7-9-18(30-19)25(26,27)28/h6-9,13,16H,2,5,10-11,29H2,1,3-4H3/t13-,16-/m0/s1
InChIKeyNDAISMBLAYCLJP-BBRMVZONSA-N
MW518.49 g/mol
LogP4.27
Rot. Bonds6

About ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate

ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate (PubChem CID 143146807) has the molecular formula C25H25F3N4O5 and a molecular weight of 518.49 g/mol. Its IUPAC name is ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate
PubChem CID143146807
Molecular FormulaC25H25F3N4O5
Molecular Weight518.49 g/mol
Exact Mass518.18
IUPAC Nameethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OCC)N(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)C1
InChIInChI=1S/C25H25F3N4O5/c1-5-36-24(34)16-10-12(2)11-32(16)23(33)20-21(13(3)29)37-22(31-20)15-6-8-17(35-4)19-14(15)7-9-18(30-19)25(26,27)28/h6-9,13,16H,2,5,10-11,29H2,1,3-4H3/t13-,16-/m0/s1
InChIKeyNDAISMBLAYCLJP-BBRMVZONSA-N
XLogP4.27
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate (CID 143146807) is ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate is C=C1C[C@@H](C(=O)OCC)N(C(=O)c2nc(-c3ccc(OC)c4nc(C(F)(F)F)ccc34)oc2[C@H](C)N)C1.
What is the InChIKey of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate?
The InChIKey is NDAISMBLAYCLJP-BBRMVZONSA-N. The full InChI is InChI=1S/C25H25F3N4O5/c1-5-36-24(34)16-10-12(2)11-32(16)23(33)20-21(13(3)29)37-22(31-20)15-6-8-17(35-4)19-14(15)7-9-18(30-19)25(26,27)28/h6-9,13,16H,2,5,10-11,29H2,1,3-4H3/t13-,16-/m0/s1.
What are the key properties of ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate?
ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate has a molecular weight of 518.49 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carbonyl]-4-methylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 143146807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).