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

C24H26FN3O4 — CID 68922938

IUPAC4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C24H26FN3O4/c1-15-18(14-26-23(29)17-3-6-19(25)7-4-17)5-8-20-21(27-32-22(15)20)9-2-16-10-12-28(13-11-16)24(30)31/h3-8,16H,2,9-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyYLSXAPGOIFOTDE-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.53
Rot. Bonds6

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

4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (PubChem CID 68922938) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
PubChem CID68922938
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid
SMILESCc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12
InChIInChI=1S/C24H26FN3O4/c1-15-18(14-26-23(29)17-3-6-19(25)7-4-17)5-8-20-21(27-32-22(15)20)9-2-16-10-12-28(13-11-16)24(30)31/h3-8,16H,2,9-14H2,1H3,(H,26,29)(H,30,31)
InChIKeyYLSXAPGOIFOTDE-UHFFFAOYSA-N
XLogP4.53
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid (CID 68922938) is 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is Cc1c(CNC(=O)c2ccc(F)cc2)ccc2c(CCC3CCN(C(=O)O)CC3)noc12.
What is the InChIKey of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
The InChIKey is YLSXAPGOIFOTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4/c1-15-18(14-26-23(29)17-3-6-19(25)7-4-17)5-8-20-21(27-32-22(15)20)9-2-16-10-12-28(13-11-16)24(30)31/h3-8,16H,2,9-14H2,1H3,(H,26,29)(H,30,31).
What are the key properties of 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid?
4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[(4-fluorobenzoyl)amino]methyl]-7-methyl-1,2-benzoxazol-3-yl]ethyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 68922938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).