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

C27H30ClF3N4O2 — CID 153153617

IUPACethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
SMILESCCOC(=O)[C@@H](CC(CCc1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(F)(F)C1
InChIInChI=1S/C27H30ClF3N4O2/c1-2-37-26(36)21(15-35-16-27(30,31)17-35)12-19(5-9-23-14-32-34-33-23)11-18-3-6-20(7-4-18)24-13-22(28)8-10-25(24)29/h3-4,6-8,10,13-14,19,21H,2,5,9,11-12,15-17H2,1H3,(H,32,33,34)/t19?,21-/m0/s1
InChIKeyWAYRSXKNHRWSOA-QWAKEFERSA-N
MW535.01 g/mol
LogP5.58
Rot. Bonds12

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

ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate (PubChem CID 153153617) has the molecular formula C27H30ClF3N4O2 and a molecular weight of 535.01 g/mol. Its IUPAC name is ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate.

Molecular Properties

Compound Nameethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
PubChem CID153153617
Molecular FormulaC27H30ClF3N4O2
Molecular Weight535.01 g/mol
Exact Mass534.20
IUPAC Nameethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate
SMILESCCOC(=O)[C@@H](CC(CCc1cn[nH]n1)Cc1ccc(-c2cc(Cl)ccc2F)cc1)CN1CC(F)(F)C1
InChIInChI=1S/C27H30ClF3N4O2/c1-2-37-26(36)21(15-35-16-27(30,31)17-35)12-19(5-9-23-14-32-34-33-23)11-18-3-6-20(7-4-18)24-13-22(28)8-10-25(24)29/h3-4,6-8,10,13-14,19,21H,2,5,9,11-12,15-17H2,1H3,(H,32,33,34)/t19?,21-/m0/s1
InChIKeyWAYRSXKNHRWSOA-QWAKEFERSA-N
XLogP5.58
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.01
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-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-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate (CID 153153617) is ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-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-[(3,3-difluoroazetidin-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-[(3,3-difluoroazetidin-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)(F)C1.
What is the InChIKey of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate?
The InChIKey is WAYRSXKNHRWSOA-QWAKEFERSA-N. The full InChI is InChI=1S/C27H30ClF3N4O2/c1-2-37-26(36)21(15-35-16-27(30,31)17-35)12-19(5-9-23-14-32-34-33-23)11-18-3-6-20(7-4-18)24-13-22(28)8-10-25(24)29/h3-4,6-8,10,13-14,19,21H,2,5,9,11-12,15-17H2,1H3,(H,32,33,34)/t19?,21-/m0/s1.
What are the key properties of ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate?
ethyl (2S,4S)-4-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate has a molecular weight of 535.01 g/mol, XLogP of 5.58, 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-[(3,3-difluoroazetidin-1-yl)methyl]-6-(2H-triazol-4-yl)hexanoate is sourced from PubChem (CID 153153617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).