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

C26H24ClF3N4O5 — CID 25061166

IUPAC1-[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
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)C3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C
InChIInChI=1S/C26H24ClF3N4O5/c1-13-16(4-3-5-19(13)38-2)22-17-10-15(27)6-7-18(17)34-23(31-32-25(34)26(28,29)30)20(39-22)11-21(35)33-9-8-14(12-33)24(36)37/h3-7,10,14,20,22H,8-9,11-12H2,1-2H3,(H,36,37)/t14?,20-,22-/m1/s1
InChIKeyWRFGGJMNIAUVJT-FRPDIZBGSA-N
MW564.95 g/mol
LogP4.74
Rot. Bonds5

About 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

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 (PubChem CID 25061166) has the molecular formula C26H24ClF3N4O5 and a molecular weight of 564.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID25061166
Molecular FormulaC26H24ClF3N4O5
Molecular Weight564.95 g/mol
Exact Mass564.14
IUPAC Name1-[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
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)C3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C
InChIInChI=1S/C26H24ClF3N4O5/c1-13-16(4-3-5-19(13)38-2)22-17-10-15(27)6-7-18(17)34-23(31-32-25(34)26(28,29)30)20(39-22)11-21(35)33-9-8-14(12-33)24(36)37/h3-7,10,14,20,22H,8-9,11-12H2,1-2H3,(H,36,37)/t14?,20-,22-/m1/s1
InChIKeyWRFGGJMNIAUVJT-FRPDIZBGSA-N
XLogP4.74
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.95
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

CID 57777714
CID 57777714
CID 57778471
CID 57778471
CID 57778820
CID 57778820
CID 57777744
CID 57777744
CID 57778972
CID 57778972
CID 25030567
CID 25030567
CID 25061415
CID 25061415
CID 25061416
CID 25061416
CID 25061417
CID 25061417
CID 25061418
CID 25061418
CID 25061419
CID 25061419
CID 25061664
CID 25061664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2O[C@H](CC(=O)N3CCC(C(=O)O)C3)c3nnc(C(F)(F)F)n3-c3ccc(Cl)cc32)c1C.
What is the InChIKey of 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?
The InChIKey is WRFGGJMNIAUVJT-FRPDIZBGSA-N. The full InChI is InChI=1S/C26H24ClF3N4O5/c1-13-16(4-3-5-19(13)38-2)22-17-10-15(27)6-7-18(17)34-23(31-32-25(34)26(28,29)30)20(39-22)11-21(35)33-9-8-14(12-33)24(36)37/h3-7,10,14,20,22H,8-9,11-12H2,1-2H3,(H,36,37)/t14?,20-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 564.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25061166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).