N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C22H20ClF3N2O2 — CID 59807698

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C22H20ClF3N2O2/c1-12-9-18(20(30-4)11-17(12)23)27-21(29)15-10-13(2)28(14(15)3)19-8-6-5-7-16(19)22(24,25)26/h5-11H,1-4H3,(H,27,29)
InChIKeyBORIOTSMFDAGTF-UHFFFAOYSA-N
MW436.86 g/mol
LogP6.34
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807698) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807698
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C
InChIInChI=1S/C22H20ClF3N2O2/c1-12-9-18(20(30-4)11-17(12)23)27-21(29)15-10-13(2)28(14(15)3)19-8-6-5-7-16(19)22(24,25)26/h5-11H,1-4H3,(H,27,29)
InChIKeyBORIOTSMFDAGTF-UHFFFAOYSA-N
XLogP6.34
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807698) is N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is BORIOTSMFDAGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-12-9-18(20(30-4)11-17(12)23)27-21(29)15-10-13(2)28(14(15)3)19-8-6-5-7-16(19)22(24,25)26/h5-11H,1-4H3,(H,27,29).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 436.86 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).