ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate

C27H31ClF2N4O2 — CID 157114920

IUPACethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
SMILESCCOC(=O)[C@@H](CC(CCc1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(F)C1
InChIInChI=1S/C27H31ClF2N4O2/c1-2-36-27(35)21(15-34-16-23(29)17-34)12-19(5-9-24-14-31-33-32-24)11-18-3-6-20(7-4-18)25-13-22(28)8-10-26(25)30/h3-4,6-8,10,13-14,19,21,23H,2,5,9,11-12,15-17H2,1H3,(H,31,32,33)/t19?,21-/m0/s1
InChIKeyAHGZQYVAZHZATA-QWAKEFERSA-N
MW517.02 g/mol
LogP5.28
Rot. Bonds12

About ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate

ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate (PubChem CID 157114920) has the molecular formula C27H31ClF2N4O2 and a molecular weight of 517.02 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
PubChem CID157114920
Molecular FormulaC27H31ClF2N4O2
Molecular Weight517.02 g/mol
Exact Mass516.21
IUPAC Nameethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
SMILESCCOC(=O)[C@@H](CC(CCc1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(F)C1
InChIInChI=1S/C27H31ClF2N4O2/c1-2-36-27(35)21(15-34-16-23(29)17-34)12-19(5-9-24-14-31-33-32-24)11-18-3-6-20(7-4-18)25-13-22(28)8-10-26(25)30/h3-4,6-8,10,13-14,19,21,23H,2,5,9,11-12,15-17H2,1H3,(H,31,32,33)/t19?,21-/m0/s1
InChIKeyAHGZQYVAZHZATA-QWAKEFERSA-N
XLogP5.28
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
CID 153153617
ethyl (2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(3-fluoroazetidin-1-yl)methyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
CID 134462545
ethyl (2S,4S)-2-[[3,3-bis(hydroxymethyl)azetidin-1-yl]methyl]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazol-4-ylmethylamino)pentanoate
CID 134462547
ethyl (2S,4S)-2-(aminomethyl)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoate
CID 149046451
[(2S,4S)-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-4-(morpholin-4-ylmethyl)-5-oxopentyl]-methylborinic acid
CID 157355060
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-cyanoethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 135157674
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-morpholin-4-ylethyl)-4-(2H-triazole-4-carbonylamino)pentanoate
CID 134462520
[(2S,4S)-4-[(4-bromophenyl)sulfonyloxymethyl]-2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-5-ethoxy-5-oxopentyl]-methylborinic acid;ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[3-(2-hydroxyethyl)azetidin-1-yl]methyl]pentanoate
CID 160741167
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
(2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[[(2R)-2-(hydroxymethyl)azetidin-1-yl]methyl]-6-oxo-6-(2H-triazol-4-yl)hexanoic acid
CID 159769613
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate?
The IUPAC name of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate (CID 157114920) is ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate.
What is the SMILES notation for ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate?
The canonical SMILES for ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate is CCOC(=O)[C@@H](CC(CCc1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(F)C1.
What is the InChIKey of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate?
The InChIKey is AHGZQYVAZHZATA-QWAKEFERSA-N. The full InChI is InChI=1S/C27H31ClF2N4O2/c1-2-36-27(35)21(15-34-16-23(29)17-34)12-19(5-9-24-14-31-33-32-24)11-18-3-6-20(7-4-18)25-13-22(28)8-10-26(25)30/h3-4,6-8,10,13-14,19,21,23H,2,5,9,11-12,15-17H2,1H3,(H,31,32,33)/t19?,21-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate?
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate has a molecular weight of 517.02 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3-fluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate is sourced from PubChem (CID 157114920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).