ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

C28H29F3N2O4 — CID 53300012

IUPACethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C28H29F3N2O4/c1-2-37-26(36)27-13-7-12-23(27)33(18-19-8-4-3-5-9-19)25(35)21(16-27)15-24(34)32-17-20-10-6-11-22(14-20)28(29,30)31/h3-6,8-12,14,21H,2,7,13,15-18H2,1H3,(H,32,34)/t21-,27+/m1/s1
InChIKeyONVAFZKGIZMKHJ-ZBLYBZFDSA-N
MW514.54 g/mol
LogP4.99
Rot. Bonds8

About ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate

ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (PubChem CID 53300012) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
PubChem CID53300012
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Nameethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate
SMILESCCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2
InChIInChI=1S/C28H29F3N2O4/c1-2-37-26(36)27-13-7-12-23(27)33(18-19-8-4-3-5-9-19)25(35)21(16-27)15-24(34)32-17-20-10-6-11-22(14-20)28(29,30)31/h3-6,8-12,14,21H,2,7,13,15-18H2,1H3,(H,32,34)/t21-,27+/m1/s1
InChIKeyONVAFZKGIZMKHJ-ZBLYBZFDSA-N
XLogP4.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The IUPAC name of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate (CID 53300012) is ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate.
What is the SMILES notation for ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The canonical SMILES for ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)NCc1cccc(C(F)(F)F)c1)C2.
What is the InChIKey of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
The InChIKey is ONVAFZKGIZMKHJ-ZBLYBZFDSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-2-37-26(36)27-13-7-12-23(27)33(18-19-8-4-3-5-9-19)25(35)21(16-27)15-24(34)32-17-20-10-6-11-22(14-20)28(29,30)31/h3-6,8-12,14,21H,2,7,13,15-18H2,1H3,(H,32,34)/t21-,27+/m1/s1.
What are the key properties of ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate?
ethyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 4.99, 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-benzyl-2-oxo-3-[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-3,4,5,6-tetrahydrocyclopenta[b]pyridine-4a-carboxylate is sourced from PubChem (CID 53300012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).