ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

C33H33F3N2O4 — CID 53300256

IUPACethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C33H33F3N2O4/c1-2-42-31(41)32-16-6-5-15-28(32)38(21-24-12-8-11-23-10-3-4-14-27(23)24)30(40)25(19-32)18-29(39)37-20-22-9-7-13-26(17-22)33(34,35)36/h3-4,7-15,17,25H,2,5-6,16,18-21H2,1H3,(H,37,39)/t25-,32+/m1/s1
InChIKeyFBPCBMKNTOOJDI-GOXGLGGOSA-N
MW578.63 g/mol
LogP6.53
Rot. Bonds8

About ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate

ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (PubChem CID 53300256) has the molecular formula C33H33F3N2O4 and a molecular weight of 578.63 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
PubChem CID53300256
Molecular FormulaC33H33F3N2O4
Molecular Weight578.63 g/mol
Exact Mass578.24
IUPAC Nameethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
SMILESCCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C33H33F3N2O4/c1-2-42-31(41)32-16-6-5-15-28(32)38(21-24-12-8-11-23-10-3-4-14-27(23)24)30(40)25(19-32)18-29(39)37-20-22-9-7-13-26(17-22)33(34,35)36/h3-4,7-15,17,25H,2,5-6,16,18-21H2,1H3,(H,37,39)/t25-,32+/m1/s1
InChIKeyFBPCBMKNTOOJDI-GOXGLGGOSA-N
XLogP6.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate (CID 53300256) is ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is CCOC(=O)[C@]12CCCC=C1N(Cc1cccc3ccccc13)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
The InChIKey is FBPCBMKNTOOJDI-GOXGLGGOSA-N. The full InChI is InChI=1S/C33H33F3N2O4/c1-2-42-31(41)32-16-6-5-15-28(32)38(21-24-12-8-11-23-10-3-4-14-27(23)24)30(40)25(19-32)18-29(39)37-20-22-9-7-13-26(17-22)33(34,35)36/h3-4,7-15,17,25H,2,5-6,16,18-21H2,1H3,(H,37,39)/t25-,32+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate?
ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate has a molecular weight of 578.63 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aS)-1-(naphthalen-1-ylmethyl)-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate is sourced from PubChem (CID 53300256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).