N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide

C16H19ClFN3O2 — CID 46199291

IUPACN-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide
SMILESO=C(NC[C@@]12CCC[C@@H]1CNC2)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
InChIKeyBZIHKIJDFGVAIC-HWPZZCPQSA-N
MW339.80 g/mol
LogP1.92
Rot. Bonds3

About N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide

N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide (PubChem CID 46199291) has the molecular formula C16H19ClFN3O2 and a molecular weight of 339.80 g/mol. Its IUPAC name is N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide.

Molecular Properties

Compound NameN-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide
PubChem CID46199291
Molecular FormulaC16H19ClFN3O2
Molecular Weight339.80 g/mol
Exact Mass339.11
IUPAC NameN-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide
SMILESO=C(NC[C@@]12CCC[C@@H]1CNC2)C(=O)Nc1ccc(Cl)c(F)c1
InChIInChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1
InChIKeyBZIHKIJDFGVAIC-HWPZZCPQSA-N
XLogP1.92
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide 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

N'-(4-chloro-3-fluorophenyl)-N-[(2-hydroxycyclopentyl)methyl]oxamide
CID 111490898
1-[[(4-chloro-3-fluorophenyl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434138
N-(2-amino-2-sulfanylideneethyl)-N'-(4-chloro-3-fluorophenyl)oxamide
CID 54955496
N'-(3-chloro-4-fluorophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]oxamide
CID 90534235
N-(4-chloro-3-fluorophenyl)-3-methylpiperidine-3-carboxamide
CID 63130654
N'-(4-chloro-3-fluorophenyl)-N-[(E)-3-(methylamino)-2-prop-1-en-2-ylbut-2-enyl]oxamide
CID 89065894
N-(4-chloro-3-fluorophenyl)cyclopropanecarboxamide
CID 60776243
N'-(4-chloro-3-fluorophenyl)-N-(2-hydroxy-3-methylpentyl)oxamide
CID 111121499
N'-(3-chloro-4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]oxamide
CID 146080792
N'-(4-chloro-3-fluorophenyl)oxamide
CID 70886699
N'-(3,4-difluorophenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]oxamide
CID 42335594
N'-(4-chloro-3-fluorophenyl)-N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]oxamide
CID 46199765

Frequently Asked Questions

What is the IUPAC name of N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The IUPAC name of N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide (CID 46199291) is N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide.
What is the SMILES notation for N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The canonical SMILES for N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide is O=C(NC[C@@]12CCC[C@@H]1CNC2)C(=O)Nc1ccc(Cl)c(F)c1.
What is the InChIKey of N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide?
The InChIKey is BZIHKIJDFGVAIC-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H19ClFN3O2/c17-12-4-3-11(6-13(12)18)21-15(23)14(22)20-9-16-5-1-2-10(16)7-19-8-16/h3-4,6,10,19H,1-2,5,7-9H2,(H,20,22)(H,21,23)/t10-,16+/m1/s1.
What are the key properties of N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide?
N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide has a molecular weight of 339.80 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3a-yl]methyl]-N'-(4-chloro-3-fluorophenyl)oxamide is sourced from PubChem (CID 46199291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).