methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate

C20H17FN2O4 — CID 134918017

IUPACmethyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)C(C#N)[C@H](CC(=O)NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4/c1-27-20(26)17(12-22)16(13-7-9-15(21)10-8-13)11-18(24)23-19(25)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H,23,24,25)/t16-,17?/m1/s1
InChIKeyWFDNRORLHXQWHU-TZHYSIJRSA-N
MW368.36 g/mol
LogP2.57
Rot. Bonds6

About methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate

methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 134918017) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
PubChem CID134918017
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Namemethyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate
SMILESCOC(=O)C(C#N)[C@H](CC(=O)NC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C20H17FN2O4/c1-27-20(26)17(12-22)16(13-7-9-15(21)10-8-13)11-18(24)23-19(25)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H,23,24,25)/t16-,17?/m1/s1
InChIKeyWFDNRORLHXQWHU-TZHYSIJRSA-N
XLogP2.57
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-4,4-dicyano-3-(4-fluorophenyl)butanoyl]benzamide
CID 11416390
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 (2R,3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-(4-fluorophenyl)hexanoate
CID 134918096
methyl (3R)-3-(2-benzamido-2-oxoethyl)-2-cyano-2-[3-(trifluoromethyl)phenyl]hexanoate
CID 135000274
N-[(3R)-4,4-dicyano-3-phenylbutanoyl]-2-fluorobenzamide
CID 49782232
N-(4,4-dicyano-3-phenylbutanoyl)-2-fluorobenzamide
CID 75292246
(S)-4,4-dicyano-N-(2-fluorobenzoyl)-3-phenyl-butanamide
CID 86664260
3-Cyano-4,6-diphenyl-5-ethoxycarbonyl-3,4-dihydropyridin-2-one
CID 12550737
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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate (CID 134918017) is methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate is COC(=O)C(C#N)[C@H](CC(=O)NC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is WFDNRORLHXQWHU-TZHYSIJRSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-27-20(26)17(12-22)16(13-7-9-15(21)10-8-13)11-18(24)23-19(25)14-5-3-2-4-6-14/h2-10,16-17H,11H2,1H3,(H,23,24,25)/t16-,17?/m1/s1.
What are the key properties of methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate?
methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 368.36 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-benzamido-2-cyano-3-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 134918017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).