2-[1-[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]acetyl]piperidin-4-yl]acetic acid

C29H30ClF3N4O5 — CID 25061419

IUPAC2-[1-[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]acetyl]piperidin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C
InChIInChI=1S/C29H30ClF3N4O5/c1-3-41-22-6-4-5-19(16(22)2)26-20-14-18(30)7-8-21(20)37-27(34-35-28(37)29(31,32)33)23(42-26)15-24(38)36-11-9-17(10-12-36)13-25(39)40/h4-8,14,17,23,26H,3,9-13,15H2,1-2H3,(H,39,40)/t23-,26-/m1/s1
InChIKeyHUPXZKKPSPKDIU-ZEQKJWHPSA-N
MW607.03 g/mol
LogP5.91
Rot. Bonds7

About 2-[1-[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]acetyl]piperidin-4-yl]acetic acid

2-[1-[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]acetyl]piperidin-4-yl]acetic acid (PubChem CID 25061419) has the molecular formula C29H30ClF3N4O5 and a molecular weight of 607.03 g/mol. Its IUPAC name is 2-[1-[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]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[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]acetyl]piperidin-4-yl]acetic acid
PubChem CID25061419
Molecular FormulaC29H30ClF3N4O5
Molecular Weight607.03 g/mol
Exact Mass606.19
IUPAC Name2-[1-[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]acetyl]piperidin-4-yl]acetic acid
SMILESCCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C
InChIInChI=1S/C29H30ClF3N4O5/c1-3-41-22-6-4-5-19(16(22)2)26-20-14-18(30)7-8-21(20)37-27(34-35-28(37)29(31,32)33)23(42-26)15-24(38)36-11-9-17(10-12-36)13-25(39)40/h4-8,14,17,23,26H,3,9-13,15H2,1-2H3,(H,39,40)/t23-,26-/m1/s1
InChIKeyHUPXZKKPSPKDIU-ZEQKJWHPSA-N
XLogP5.91
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.03
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[1-[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]acetyl]piperidin-4-yl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[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]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[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]acetyl]piperidin-4-yl]acetic acid (CID 25061419) is 2-[1-[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]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[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]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[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]acetyl]piperidin-4-yl]acetic acid is CCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(CC(=O)O)CC3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C.
What is the InChIKey of 2-[1-[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]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is HUPXZKKPSPKDIU-ZEQKJWHPSA-N. The full InChI is InChI=1S/C29H30ClF3N4O5/c1-3-41-22-6-4-5-19(16(22)2)26-20-14-18(30)7-8-21(20)37-27(34-35-28(37)29(31,32)33)23(42-26)15-24(38)36-11-9-17(10-12-36)13-25(39)40/h4-8,14,17,23,26H,3,9-13,15H2,1-2H3,(H,39,40)/t23-,26-/m1/s1.
What are the key properties of 2-[1-[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]acetyl]piperidin-4-yl]acetic acid?
2-[1-[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]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 607.03 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[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]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25061419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).