N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

C21H20ClFN2O3 — CID 35864833

IUPACN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1Cl
InChIInChI=1S/C21H20ClFN2O3/c1-12-9-16(13(2)25(12)15-7-5-14(23)6-8-15)21(26)24-18-10-17(22)19(27-3)11-20(18)28-4/h5-11H,1-4H3,(H,24,26)
InChIKeyIUWUBFGVVHFRFD-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.16
Rot. Bonds5

About N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide

N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 35864833) has the molecular formula C21H20ClFN2O3 and a molecular weight of 402.85 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
PubChem CID35864833
Molecular FormulaC21H20ClFN2O3
Molecular Weight402.85 g/mol
Exact Mass402.11
IUPAC NameN-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1cc(OC)c(NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1Cl
InChIInChI=1S/C21H20ClFN2O3/c1-12-9-16(13(2)25(12)15-7-5-14(23)6-8-15)21(26)24-18-10-17(22)19(27-3)11-20(18)28-4/h5-11H,1-4H3,(H,24,26)
InChIKeyIUWUBFGVVHFRFD-UHFFFAOYSA-N
XLogP5.16
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-4-fluorobenzamide
CID 836286
N-(5-chloro-2,4-dimethoxyphenyl)-2,5-difluorobenzamide
CID 17422602
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-difluorobenzamide
CID 7924034
1-(4-fluorophenyl)-N,2,5-trimethylpyrrole-3-carboxamide
CID 47101401
N-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 2572789
1-(4-fluorophenyl)-2,5-dimethyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]pyrrole-3-carboxamide
CID 2355859
1-(4-chlorophenyl)-2,5-dimethyl-N-(3,4,5-trimethoxyphenyl)pyrrole-3-carboxamide
CID 47065466
1-(4-fluorophenyl)-2,5-dimethyl-N-pyridin-4-ylpyrrole-3-carboxamide
CID 39954277
N-(5-chloro-2,4-dimethoxyphenyl)-2,4-dimethylbenzamide
CID 925288
N-(5-chloro-2,4-dimethoxyphenyl)-2-hydroxybenzamide
CID 772092
1-(5-chloro-2,4-dimethoxyphenyl)-3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]urea
CID 20928640

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide (CID 35864833) is N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is COc1cc(OC)c(NC(=O)c2cc(C)n(-c3ccc(F)cc3)c2C)cc1Cl.
What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is IUWUBFGVVHFRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O3/c1-12-9-16(13(2)25(12)15-7-5-14(23)6-8-15)21(26)24-18-10-17(22)19(27-3)11-20(18)28-4/h5-11H,1-4H3,(H,24,26).
What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide?
N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 402.85 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 35864833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).