4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

C29H34FN3O6 — CID 68922620

IUPAC4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESO=C(NCc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1COC1CCCCO1)c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O6/c30-22-8-5-20(6-9-22)28(34)31-17-21-7-10-23-25(11-4-19-12-14-33(15-13-19)29(35)36)32-39-27(23)24(21)18-38-26-3-1-2-16-37-26/h5-10,19,26H,1-4,11-18H2,(H,31,34)(H,35,36)
InChIKeyONJCKRMHESKLTD-UHFFFAOYSA-N
MW539.60 g/mol
LogP5.26
Rot. Bonds9

About 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid

4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68922620) has the molecular formula C29H34FN3O6 and a molecular weight of 539.60 g/mol. Its IUPAC name is 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68922620
Molecular FormulaC29H34FN3O6
Molecular Weight539.60 g/mol
Exact Mass539.24
IUPAC Name4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESO=C(NCc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1COC1CCCCO1)c1ccc(F)cc1
InChIInChI=1S/C29H34FN3O6/c30-22-8-5-20(6-9-22)28(34)31-17-21-7-10-23-25(11-4-19-12-14-33(15-13-19)29(35)36)32-39-27(23)24(21)18-38-26-3-1-2-16-37-26/h5-10,19,26H,1-4,11-18H2,(H,31,34)(H,35,36)
InChIKeyONJCKRMHESKLTD-UHFFFAOYSA-N
XLogP5.26
TPSA114.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic 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 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68922620) is 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is O=C(NCc1ccc2c(CCC3CCN(C(=O)O)CC3)noc2c1COC1CCCCO1)c1ccc(F)cc1.
What is the InChIKey of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is ONJCKRMHESKLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6/c30-22-8-5-20(6-9-22)28(34)31-17-21-7-10-23-25(11-4-19-12-14-33(15-13-19)29(35)36)32-39-27(23)24(21)18-38-26-3-1-2-16-37-26/h5-10,19,26H,1-4,11-18H2,(H,31,34)(H,35,36).
What are the key properties of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 539.60 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-(oxan-2-yloxymethyl)-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68922620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).