[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate

C22H22ClFN2O5 — CID 108558614

IUPAC[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H22ClFN2O5/c1-2-30-22(29)31-16-8-6-14(7-9-16)21(28)26-12-10-15(11-13-26)25-20(27)19-17(23)4-3-5-18(19)24/h3-9,15H,2,10-13H2,1H3,(H,25,27)
InChIKeySAHVMKWKNHNHCM-UHFFFAOYSA-N
MW448.88 g/mol
LogP4.05
Rot. Bonds5

About [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108558614) has the molecular formula C22H22ClFN2O5 and a molecular weight of 448.88 g/mol. Its IUPAC name is [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108558614
Molecular FormulaC22H22ClFN2O5
Molecular Weight448.88 g/mol
Exact Mass448.12
IUPAC Name[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3c(F)cccc3Cl)CC2)cc1
InChIInChI=1S/C22H22ClFN2O5/c1-2-30-22(29)31-16-8-6-14(7-9-16)21(28)26-12-10-15(11-13-26)25-20(27)19-17(23)4-3-5-18(19)24/h3-9,15H,2,10-13H2,1H3,(H,25,27)
InChIKeySAHVMKWKNHNHCM-UHFFFAOYSA-N
XLogP4.05
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.88
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [4-[[1-(2-fluorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548597
[4-[4-(ethoxycarbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563374
ethyl [4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108551456
[4-[[1-(2,5-dichlorobenzoyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930386
2-chloro-6-fluoro-N-[1-(3-fluorobenzoyl)piperidin-4-yl]benzamide
CID 108558699
ethyl [4-[4-[[2-(trifluoromethyl)benzoyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930391
ethyl [4-[4-[[2-(2-methylphenyl)acetyl]amino]piperidine-1-carbonyl]phenyl] carbonate
CID 108930423
[4-[4-(3,3-dimethylbutanoylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108563377
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931048
[4-[4-(1,3-benzodioxole-5-carbonylamino)piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108557245
ethyl [4-[4-[[[2-(2-fluorophenyl)acetyl]amino]methyl]piperidine-1-carbonyl]phenyl] carbonate
CID 108930156
ethyl [4-[4-(2-methylpropoxycarbonylamino)piperidine-1-carbonyl]phenyl] carbonate
CID 108563373

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate (CID 108558614) is [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCC(NC(=O)c3c(F)cccc3Cl)CC2)cc1.
What is the InChIKey of [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is SAHVMKWKNHNHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O5/c1-2-30-22(29)31-16-8-6-14(7-9-16)21(28)26-12-10-15(11-13-26)25-20(27)19-17(23)4-3-5-18(19)24/h3-9,15H,2,10-13H2,1H3,(H,25,27).
What are the key properties of [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 448.88 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2-chloro-6-fluorobenzoyl)amino]piperidine-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108558614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).