N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C20H15ClF4N2O — CID 59807593

IUPACN-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Cl)c2F)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H15ClF4N2O/c1-11-10-13(19(28)26-16-8-5-7-15(21)18(16)22)12(2)27(11)17-9-4-3-6-14(17)20(23,24)25/h3-10H,1-2H3,(H,26,28)
InChIKeyWFAWVOTYZFTFCW-UHFFFAOYSA-N
MW410.80 g/mol
LogP6.16
Rot. Bonds3

About N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807593) has the molecular formula C20H15ClF4N2O and a molecular weight of 410.80 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807593
Molecular FormulaC20H15ClF4N2O
Molecular Weight410.80 g/mol
Exact Mass410.08
IUPAC NameN-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(Cl)c2F)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C20H15ClF4N2O/c1-11-10-13(19(28)26-16-8-5-7-15(21)18(16)22)12(2)27(11)17-9-4-3-6-14(17)20(23,24)25/h3-10H,1-2H3,(H,26,28)
InChIKeyWFAWVOTYZFTFCW-UHFFFAOYSA-N
XLogP6.16
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.80
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807593) is N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(Cl)c2F)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is WFAWVOTYZFTFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF4N2O/c1-11-10-13(19(28)26-16-8-5-7-15(21)18(16)22)12(2)27(11)17-9-4-3-6-14(17)20(23,24)25/h3-10H,1-2H3,(H,26,28).
What are the key properties of N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 410.80 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).