[4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate

C25H31F2NO3 — CID 67417553

IUPAC[4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate
SMILESCC(C)CC(CNC(=O)c1ccc(F)cc1)C(OC(=O)c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C25H31F2NO3/c1-16(2)14-19(15-28-23(29)17-6-10-20(26)11-7-17)22(25(3,4)5)31-24(30)18-8-12-21(27)13-9-18/h6-13,16,19,22H,14-15H2,1-5H3,(H,28,29)
InChIKeyQACYSPSHNPMYTQ-UHFFFAOYSA-N
MW431.52 g/mol
LogP5.63
Rot. Bonds8

About [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate

[4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate (PubChem CID 67417553) has the molecular formula C25H31F2NO3 and a molecular weight of 431.52 g/mol. Its IUPAC name is [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate
PubChem CID67417553
Molecular FormulaC25H31F2NO3
Molecular Weight431.52 g/mol
Exact Mass431.23
IUPAC Name[4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate
SMILESCC(C)CC(CNC(=O)c1ccc(F)cc1)C(OC(=O)c1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C25H31F2NO3/c1-16(2)14-19(15-28-23(29)17-6-10-20(26)11-7-17)22(25(3,4)5)31-24(30)18-8-12-21(27)13-9-18/h6-13,16,19,22H,14-15H2,1-5H3,(H,28,29)
InChIKeyQACYSPSHNPMYTQ-UHFFFAOYSA-N
XLogP5.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate 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-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate?
The IUPAC name of [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate (CID 67417553) is [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate.
What is the SMILES notation for [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate?
The canonical SMILES for [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate is CC(C)CC(CNC(=O)c1ccc(F)cc1)C(OC(=O)c1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate?
The InChIKey is QACYSPSHNPMYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO3/c1-16(2)14-19(15-28-23(29)17-6-10-20(26)11-7-17)22(25(3,4)5)31-24(30)18-8-12-21(27)13-9-18/h6-13,16,19,22H,14-15H2,1-5H3,(H,28,29).
What are the key properties of [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate?
[4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate has a molecular weight of 431.52 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-fluorobenzoyl)amino]methyl]-2,2,6-trimethylheptan-3-yl] 4-fluorobenzoate is sourced from PubChem (CID 67417553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).