N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide

C21H22ClFN2O2 — CID 156897898

IUPACN-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
SMILESCc1cc(C2CC3CC(=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)n1C
InChIInChI=1S/C21H22ClFN2O2/c1-11-5-17(14-6-12-8-16(26)9-13(12)7-14)20(25(11)2)21(27)24-15-3-4-19(23)18(22)10-15/h3-5,10,12-14H,6-9H2,1-2H3,(H,24,27)
InChIKeyKCMNCTJSKYJWCZ-UHFFFAOYSA-N
MW388.87 g/mol
LogP4.85
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide

N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide (PubChem CID 156897898) has the molecular formula C21H22ClFN2O2 and a molecular weight of 388.87 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
PubChem CID156897898
Molecular FormulaC21H22ClFN2O2
Molecular Weight388.87 g/mol
Exact Mass388.14
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
SMILESCc1cc(C2CC3CC(=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)n1C
InChIInChI=1S/C21H22ClFN2O2/c1-11-5-17(14-6-12-8-16(26)9-13(12)7-14)20(25(11)2)21(27)24-15-3-4-19(23)18(22)10-15/h3-5,10,12-14H,6-9H2,1-2H3,(H,24,27)
InChIKeyKCMNCTJSKYJWCZ-UHFFFAOYSA-N
XLogP4.85
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-methyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide
CID 156897934
5-chloro-N-(3-chloro-4-fluorophenyl)-3-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-1-methylpyrrole-2-carboxamide
CID 156897943
N-(3-chloro-4-fluorophenyl)-5-(5-fluoro-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 156897786
N-(3-chloro-4-fluorophenyl)-5-(5-hydroxy-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-3-methylimidazole-4-carboxamide
CID 166825988
N-(3-chloro-4-fluorophenyl)-3-methyl-5-(5-sulfamoyl-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)imidazole-4-carboxamide
CID 170262080
(3R)-N-(3-chloro-4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 7357016
5-[5-(2-amino-2-oxoethyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897763
5-amino-N-(3-chloro-4-fluorophenyl)-1-methyl-3-(6-oxo-3-bicyclo[3.2.0]heptanyl)pyrazole-4-carboxamide
CID 166793571
5-(5-butyl-5-hydroxy-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)-2-chloro-N-(3-chloro-4-fluorophenyl)-3-methylimidazole-4-carboxamide
CID 156897835
(4S)-4-amino-N-(3-chloro-4-fluorophenyl)-2-methyl-3-(trifluoromethyl)-5,6-dihydro-4H-cyclopenta[c]pyrrole-1-carboxamide
CID 146309492
N-(3-chloro-4-fluorophenyl)-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968694
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide (CID 156897898) is N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide is Cc1cc(C2CC3CC(=O)CC3C2)c(C(=O)Nc2ccc(F)c(Cl)c2)n1C.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
The InChIKey is KCMNCTJSKYJWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2/c1-11-5-17(14-6-12-8-16(26)9-13(12)7-14)20(25(11)2)21(27)24-15-3-4-19(23)18(22)10-15/h3-5,10,12-14H,6-9H2,1-2H3,(H,24,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide?
N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide has a molecular weight of 388.87 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,5-dimethyl-3-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 156897898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).