methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate

C24H23F3N2O4 — CID 135000274

IUPACmethyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCC[C@H](CC(=O)NC(=O)c1ccccc1)C(C#N)(C(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N2O4/c1-3-8-17(14-20(30)29-21(31)16-9-5-4-6-10-16)23(15-28,22(32)33-2)18-11-7-12-19(13-18)24(25,26)27/h4-7,9-13,17H,3,8,14H2,1-2H3,(H,29,30,31)/t17-,23?/m1/s1
InChIKeyNLBUAHBXNARKSH-LIXIDFRTSA-N
MW460.45 g/mol
LogP4.40
Rot. Bonds8

About methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate

methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate (PubChem CID 135000274) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
PubChem CID135000274
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Namemethyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
SMILESCCC[C@H](CC(=O)NC(=O)c1ccccc1)C(C#N)(C(=O)OC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H23F3N2O4/c1-3-8-17(14-20(30)29-21(31)16-9-5-4-6-10-16)23(15-28,22(32)33-2)18-11-7-12-19(13-18)24(25,26)27/h4-7,9-13,17H,3,8,14H2,1-2H3,(H,29,30,31)/t17-,23?/m1/s1
InChIKeyNLBUAHBXNARKSH-LIXIDFRTSA-N
XLogP4.40
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate with MolForge

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Related Compounds

methyl (3R)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 11773030
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 101755925
methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
CID 134918017
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
CID 134918096
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyanohexanoate
CID 101755922
methyl (3S)-5-benzamido-2-cyano-5-oxo-3-propan-2-ylpentanoate
CID 101755923
methyl (2S,3S)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 101755924
methyl (2S,3R)-5-benzamido-2-cyano-3-[dimethyl(prop-2-enyl)silyl]-5-oxo-2-phenylpentanoate
CID 102574383
methyl (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 134918018
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-phenylhexanoate
CID 135000273
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-5-methyl-2-phenylhexanoate
CID 135001188
[2-[(4-Tert-butylbenzoyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 7767493

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate?
The IUPAC name of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate (CID 135000274) is methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate.
What is the SMILES notation for methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate?
The canonical SMILES for methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate is CCC[C@H](CC(=O)NC(=O)c1ccccc1)C(C#N)(C(=O)OC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate?
The InChIKey is NLBUAHBXNARKSH-LIXIDFRTSA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-3-8-17(14-20(30)29-21(31)16-9-5-4-6-10-16)23(15-28,22(32)33-2)18-11-7-12-19(13-18)24(25,26)27/h4-7,9-13,17H,3,8,14H2,1-2H3,(H,29,30,31)/t17-,23?/m1/s1.
What are the key properties of methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate?
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate has a molecular weight of 460.45 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate is sourced from PubChem (CID 135000274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).