2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

C22H17F3N4O4 — CID 45377802

IUPAC2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-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-c3ccccc32)c1C#N
InChIInChI=1S/C22H17F3N4O4/c1-2-32-16-9-5-7-12(14(16)11-26)19-13-6-3-4-8-15(13)29-20(17(33-19)10-18(30)31)27-28-21(29)22(23,24)25/h3-9,17,19H,2,10H2,1H3,(H,30,31)/t17-,19-/m1/s1
InChIKeyGOALITJECQRQRN-IEBWSBKVSA-N
MW458.40 g/mol
LogP4.19
Rot. Bonds5

About 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid

2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (PubChem CID 45377802) has the molecular formula C22H17F3N4O4 and a molecular weight of 458.40 g/mol. Its IUPAC name is 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid
PubChem CID45377802
Molecular FormulaC22H17F3N4O4
Molecular Weight458.40 g/mol
Exact Mass458.12
IUPAC Name2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-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-c3ccccc32)c1C#N
InChIInChI=1S/C22H17F3N4O4/c1-2-32-16-9-5-7-12(14(16)11-26)19-13-6-3-4-8-15(13)29-20(17(33-19)10-18(30)31)27-28-21(29)22(23,24)25/h3-9,17,19H,2,10H2,1H3,(H,30,31)/t17-,19-/m1/s1
InChIKeyGOALITJECQRQRN-IEBWSBKVSA-N
XLogP4.19
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-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,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid (CID 45377802) is 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-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,6R)-6-(2-cyano-3-ethoxyphenyl)-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,6R)-6-(2-cyano-3-ethoxyphenyl)-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-c3ccccc32)c1C#N.
What is the InChIKey of 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
The InChIKey is GOALITJECQRQRN-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H17F3N4O4/c1-2-32-16-9-5-7-12(14(16)11-26)19-13-6-3-4-8-15(13)29-20(17(33-19)10-18(30)31)27-28-21(29)22(23,24)25/h3-9,17,19H,2,10H2,1H3,(H,30,31)/t17-,19-/m1/s1.
What are the key properties of 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid?
2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid has a molecular weight of 458.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6R)-6-(2-cyano-3-ethoxyphenyl)-1-(trifluoromethyl)-4,6-dihydro-[1,2,4]triazolo[4,3-a][4,1]benzoxazepin-4-yl]acetic acid is sourced from PubChem (CID 45377802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).