N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide

C22H21Cl2FN2O2 — CID 90306386

IUPACN-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
SMILESC=C1C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(c2ccc(F)cc2)N1C
InChIInChI=1S/C22H21Cl2FN2O2/c1-13-21(28)19(20(27(13)2)15-6-8-16(25)9-7-15)22(29)26-11-3-4-14-5-10-17(23)18(24)12-14/h5-10,12,20,28H,1,3-4,11H2,2H3,(H,26,29)
InChIKeyRRLXWFPMBGJBDP-UHFFFAOYSA-N
MW435.33 g/mol
LogP5.19
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide (PubChem CID 90306386) has the molecular formula C22H21Cl2FN2O2 and a molecular weight of 435.33 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
PubChem CID90306386
Molecular FormulaC22H21Cl2FN2O2
Molecular Weight435.33 g/mol
Exact Mass434.10
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
SMILESC=C1C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(c2ccc(F)cc2)N1C
InChIInChI=1S/C22H21Cl2FN2O2/c1-13-21(28)19(20(27(13)2)15-6-8-16(25)9-7-15)22(29)26-11-3-4-14-5-10-17(23)18(24)12-14/h5-10,12,20,28H,1,3-4,11H2,2H3,(H,26,29)
InChIKeyRRLXWFPMBGJBDP-UHFFFAOYSA-N
XLogP5.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.33
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3,4-dichlorophenyl)propyl]-2-(2,2-dimethylpropyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
CID 90306289
2-cyclopropyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
CID 90306288
2-cyclohexyl-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide
CID 90306283
2-(2-chlorophenyl)-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-methyl-5-oxo-2H-pyrrole-3-carboxamide
CID 89489304
N-[3-(3,4-dichlorophenyl)propyl]-1-[(1S)-1-(4-fluorophenyl)ethyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 90302353
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2-propyl-1,2-dihydropyrrole-3-carboxamide
CID 118457366
N-[3-(3,4-dichlorophenyl)propyl]-5-hydroxy-1,2,3-trimethyl-6-oxopyridine-4-carboxamide
CID 71547881
N-[3-(3,4-dichlorophenyl)propyl]-6-(4-fluorophenyl)-3-hydroxy-1-methyl-2-oxopyridine-4-carboxamide;bis(N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-6-(3-methylphenyl)-2-oxopyridine-4-carboxamide)
CID 158851843
N-[3-(3,4-dichlorophenyl)propyl]-1-[(2,6-difluorophenyl)methyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 89489324
N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-1-(5-methylhexyl)-5-oxo-2H-pyrrole-3-carboxamide
CID 158847179
1-[2-[acetyl(methyl)amino]ethyl]-N-[3-(3,4-dichlorophenyl)propyl]-4-hydroxy-5-oxo-2H-pyrrole-3-carboxamide
CID 118014439
6-chloro-N-[3-(3,4-dichlorophenyl)propyl]-3-hydroxy-1-methyl-2-oxoquinoline-4-carboxamide
CID 89478174

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide (CID 90306386) is N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide is C=C1C(O)=C(C(=O)NCCCc2ccc(Cl)c(Cl)c2)C(c2ccc(F)cc2)N1C.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
The InChIKey is RRLXWFPMBGJBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O2/c1-13-21(28)19(20(27(13)2)15-6-8-16(25)9-7-15)22(29)26-11-3-4-14-5-10-17(23)18(24)12-14/h5-10,12,20,28H,1,3-4,11H2,2H3,(H,26,29).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide has a molecular weight of 435.33 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-2-(4-fluorophenyl)-4-hydroxy-1-methyl-5-methylidene-2H-pyrrole-3-carboxamide is sourced from PubChem (CID 90306386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).