N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide

C27H24ClFN2O3 — CID 118967940

IUPACN-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)CC(CCNC(=O)c2ccccn2)C1=O
InChIInChI=1S/C27H24ClFN2O3/c1-15-11-19(17-6-7-21(29)20(28)13-17)12-16(2)24(15)25-23(32)14-18(26(25)33)8-10-31-27(34)22-5-3-4-9-30-22/h3-7,9,11-13,18,25H,8,10,14H2,1-2H3,(H,31,34)
InChIKeyNVQGTVZFRDRKSI-UHFFFAOYSA-N
MW478.95 g/mol
LogP5.22
Rot. Bonds6

About N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide

N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide (PubChem CID 118967940) has the molecular formula C27H24ClFN2O3 and a molecular weight of 478.95 g/mol. Its IUPAC name is N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
PubChem CID118967940
Molecular FormulaC27H24ClFN2O3
Molecular Weight478.95 g/mol
Exact Mass478.15
IUPAC NameN-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
SMILESCc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)CC(CCNC(=O)c2ccccn2)C1=O
InChIInChI=1S/C27H24ClFN2O3/c1-15-11-19(17-6-7-21(29)20(28)13-17)12-16(2)24(15)25-23(32)14-18(26(25)33)8-10-31-27(34)22-5-3-4-9-30-22/h3-7,9,11-13,18,25H,8,10,14H2,1-2H3,(H,31,34)
InChIKeyNVQGTVZFRDRKSI-UHFFFAOYSA-N
XLogP5.22
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-[3-(4-hydroxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 130239203
N-[2-[3-(4-methoxy-2,6-dimethylphenyl)-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide
CID 118967942
2-[4-(5-chloropyrimidin-2-yl)-2,6-dimethylphenyl]-4-(4-oxo-4-pyridin-2-ylbutyl)cyclopentane-1,3-dione
CID 152875287
2-[4-(4-fluorophenyl)-2,6-dimethylphenyl]-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
CID 66683915
N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-1-methylpyrrole-2-carboxamide
CID 118967929
2-(2,6-dimethyl-4-phenylphenyl)-4-(pyridin-2-ylmethyl)cyclopentane-1,3-dione
CID 66683419
N-[2-(2,3,4-trifluorophenyl)ethyl]pyridine-2-carboxamide
CID 110481973
5-bromo-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-3-carboxamide;3-chloro-5-cyano-N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]pyridine-2-carboxamide;N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-2-fluoropyridine-3-carboxamide;N-[2-[2,4-dioxo-3-(2,4,6-trimethylphenyl)cyclopentyl]ethyl]-2-(trifluoromethyl)pyridine-3-carboxamide
CID 159710992
N-[2-[5-(3-chloro-4-fluorobenzoyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]ethyl]pyridine-2-carboxamide
CID 155881988
N-[2-(2-methoxy-4,5-dimethylphenyl)ethyl]pyridine-2-carboxamide
CID 110795315
2-[4-(5-chloro-3-fluoro-2-pyridinyl)-2,6-dimethylphenyl]-4-[4-(3-nitrophenyl)-2-oxobutyl]cyclopentane-1,3-dione
CID 147086452
N-[2-(2,5-dimethoxy-4-methylphenyl)ethyl]pyridine-2-carboxamide
CID 110795764

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The IUPAC name of N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide (CID 118967940) is N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The canonical SMILES for N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide is Cc1cc(-c2ccc(F)c(Cl)c2)cc(C)c1C1C(=O)CC(CCNC(=O)c2ccccn2)C1=O.
What is the InChIKey of N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
The InChIKey is NVQGTVZFRDRKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O3/c1-15-11-19(17-6-7-21(29)20(28)13-17)12-16(2)24(15)25-23(32)14-18(26(25)33)8-10-31-27(34)22-5-3-4-9-30-22/h3-7,9,11-13,18,25H,8,10,14H2,1-2H3,(H,31,34).
What are the key properties of N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide?
N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide has a molecular weight of 478.95 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(3-chloro-4-fluorophenyl)-2,6-dimethylphenyl]-2,4-dioxocyclopentyl]ethyl]pyridine-2-carboxamide is sourced from PubChem (CID 118967940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).