1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid

C33H38FN3O5 — CID 11671442

IUPAC1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC3(C(=O)O)CCCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChIInChI=1S/C33H38FN3O5/c1-20-16-21(2)29(22(3)17-20)36-32(41)35-27-19-24(23-11-13-28(42-4)26(34)18-23)10-12-25(27)30(38)37-33(31(39)40)14-8-6-5-7-9-15-33/h10-13,16-19H,5-9,14-15H2,1-4H3,(H,37,38)(H,39,40)(H2,35,36,41)
InChIKeyOCMIDVYFRJGOSZ-UHFFFAOYSA-N
MW575.68 g/mol
LogP7.37
Rot. Bonds7

About 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid

1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid (PubChem CID 11671442) has the molecular formula C33H38FN3O5 and a molecular weight of 575.68 g/mol. Its IUPAC name is 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid
PubChem CID11671442
Molecular FormulaC33H38FN3O5
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Name1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)NC3(C(=O)O)CCCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F
InChIInChI=1S/C33H38FN3O5/c1-20-16-21(2)29(22(3)17-20)36-32(41)35-27-19-24(23-11-13-28(42-4)26(34)18-23)10-12-25(27)30(38)37-33(31(39)40)14-8-6-5-7-9-15-33/h10-13,16-19H,5-9,14-15H2,1-4H3,(H,37,38)(H,39,40)(H2,35,36,41)
InChIKeyOCMIDVYFRJGOSZ-UHFFFAOYSA-N
XLogP7.37
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.68
LogP ≤ 57.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid?
The IUPAC name of 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid (CID 11671442) is 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid is COc1ccc(-c2ccc(C(=O)NC3(C(=O)O)CCCCCCC3)c(NC(=O)Nc3c(C)cc(C)cc3C)c2)cc1F.
What is the InChIKey of 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid?
The InChIKey is OCMIDVYFRJGOSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O5/c1-20-16-21(2)29(22(3)17-20)36-32(41)35-27-19-24(23-11-13-28(42-4)26(34)18-23)10-12-25(27)30(38)37-33(31(39)40)14-8-6-5-7-9-15-33/h10-13,16-19H,5-9,14-15H2,1-4H3,(H,37,38)(H,39,40)(H2,35,36,41).
What are the key properties of 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid?
1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid has a molecular weight of 575.68 g/mol, XLogP of 7.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-fluoro-4-methoxyphenyl)-2-[(2,4,6-trimethylphenyl)carbamoylamino]benzoyl]amino]cyclooctane-1-carboxylic acid is sourced from PubChem (CID 11671442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).