ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid

C26H30ClF3N4O6 — CID 53361883

IUPACethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29ClN4O4.C2HF3O2/c1-2-33-24(32)28-20(15-17-7-5-12-26-16-17)23(31)29-14-6-10-21(29)22(30)27-13-11-18-8-3-4-9-19(18)25;3-2(4,5)1(6)7/h3-5,7-9,12,16,20-21H,2,6,10-11,13-15H2,1H3,(H,27,30)(H,28,32);(H,6,7)/t20-,21-;/m0./s1
InChIKeyFXKGBQXSWNCJAQ-GUTACTQSSA-N
MW587.00 g/mol
LogP3.38
Rot. Bonds9

About ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid

ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid (PubChem CID 53361883) has the molecular formula C26H30ClF3N4O6 and a molecular weight of 587.00 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
PubChem CID53361883
Molecular FormulaC26H30ClF3N4O6
Molecular Weight587.00 g/mol
Exact Mass586.18
IUPAC Nameethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29ClN4O4.C2HF3O2/c1-2-33-24(32)28-20(15-17-7-5-12-26-16-17)23(31)29-14-6-10-21(29)22(30)27-13-11-18-8-3-4-9-19(18)25;3-2(4,5)1(6)7/h3-5,7-9,12,16,20-21H,2,6,10-11,13-15H2,1H3,(H,27,30)(H,28,32);(H,6,7)/t20-,21-;/m0./s1
InChIKeyFXKGBQXSWNCJAQ-GUTACTQSSA-N
XLogP3.38
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.00
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid (CID 53361883) is ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid is CCOC(=O)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NCCc1ccccc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
The InChIKey is FXKGBQXSWNCJAQ-GUTACTQSSA-N. The full InChI is InChI=1S/C24H29ClN4O4.C2HF3O2/c1-2-33-24(32)28-20(15-17-7-5-12-26-16-17)23(31)29-14-6-10-21(29)22(30)27-13-11-18-8-3-4-9-19(18)25;3-2(4,5)1(6)7/h3-5,7-9,12,16,20-21H,2,6,10-11,13-15H2,1H3,(H,27,30)(H,28,32);(H,6,7)/t20-,21-;/m0./s1.
What are the key properties of ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid?
ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid has a molecular weight of 587.00 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[(2S)-2-[2-(2-chlorophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53361883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).