2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C22H19ClF3N3O5 — CID 25061927

IUPAC2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C22H19ClF3N3O5/c1-3-33-15-6-4-5-12(19(15)32-2)18-13-9-11(23)7-8-14(13)29-20(16(34-18)10-17(30)31)27-28-21(29)22(24,25)26/h4-9,16,18H,3,10H2,1-2H3,(H,30,31)/t16-,18-/m1/s1
InChIKeyZTCFRJAUNQXGSE-SJLPKXTDSA-N
MW497.86 g/mol
LogP4.98
Rot. Bonds6

About 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 25061927) has the molecular formula C22H19ClF3N3O5 and a molecular weight of 497.86 g/mol. Its IUPAC name is 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
PubChem CID25061927
Molecular FormulaC22H19ClF3N3O5
Molecular Weight497.86 g/mol
Exact Mass497.10
IUPAC Name2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC
InChIInChI=1S/C22H19ClF3N3O5/c1-3-33-15-6-4-5-12(19(15)32-2)18-13-9-11(23)7-8-14(13)29-20(16(34-18)10-17(30)31)27-28-21(29)22(24,25)26/h4-9,16,18H,3,10H2,1-2H3,(H,30,31)/t16-,18-/m1/s1
InChIKeyZTCFRJAUNQXGSE-SJLPKXTDSA-N
XLogP4.98
TPSA95.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid with MolForge

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Related Compounds

CID 57777714
CID 57777714
CID 57778471
CID 57778471
CID 57778820
CID 57778820
[(trans)-8-Chloro-6-(2-chloro-3-methoxyphenyl)-1-(trifluoromethyl)-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 57777744
2-[trans-8-Chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4H,6H-[1,2,4]-triazolo-[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 57778972
2-[8-Chloro-6-(2,3-dimethoxyphenyl)-1-(trifluoromethyl)-4H,6H-[1,2,4]triazolo[4,3-a][4,1]benzothiazepin-4-yl]acetic Acid
CID 16066717
2-[(4R,6S)-8-chloro-6-(2-chloro-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 25030567
1-[2-[(4R,6R)-8-chloro-6-(3-methoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 25061166
2-[1-[2-[(4R,6S)-8-chloro-6-(2-chloro-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 25061415
2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 25061416
2-[1-[2-[(4R,6S)-8-chloro-1-[chloro(difluoro)methyl]-6-(2-chloro-3-ethoxyphenyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetyl]piperidin-4-yl]acetic acid
CID 25061417
2-[(4R,6R)-8-chloro-6-(3-ethoxy-2-methylphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
CID 25061418

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The IUPAC name of 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 25061927) is 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The canonical SMILES for 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is CCOc1cccc([C@H]2O[C@H](CC(=O)O)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1OC.
What is the InChIKey of 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The InChIKey is ZTCFRJAUNQXGSE-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H19ClF3N3O5/c1-3-33-15-6-4-5-12(19(15)32-2)18-13-9-11(23)7-8-14(13)29-20(16(34-18)10-17(30)31)27-28-21(29)22(24,25)26/h4-9,16,18H,3,10H2,1-2H3,(H,30,31)/t16-,18-/m1/s1.
What are the key properties of 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 497.86 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-8-chloro-6-(3-ethoxy-2-methoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 25061927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).