N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

C17H18ClF3N2O2 — CID 34369305

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C17H18ClF3N2O2/c1-9-5-14(15(25-4)7-13(9)18)22-16(24)12-6-10(2)23(11(12)3)8-17(19,20)21/h5-7H,8H2,1-4H3,(H,22,24)
InChIKeyWBMXYHIABRKTAD-UHFFFAOYSA-N
MW374.79 g/mol
LogP4.89
Rot. Bonds4

About N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (PubChem CID 34369305) has the molecular formula C17H18ClF3N2O2 and a molecular weight of 374.79 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
PubChem CID34369305
Molecular FormulaC17H18ClF3N2O2
Molecular Weight374.79 g/mol
Exact Mass374.10
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)c1cc(C)n(CC(F)(F)F)c1C
InChIInChI=1S/C17H18ClF3N2O2/c1-9-5-14(15(25-4)7-13(9)18)22-16(24)12-6-10(2)23(11(12)3)8-17(19,20)21/h5-7H,8H2,1-4H3,(H,22,24)
InChIKeyWBMXYHIABRKTAD-UHFFFAOYSA-N
XLogP4.89
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.79
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide (CID 34369305) is N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)c1cc(C)n(CC(F)(F)F)c1C.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
The InChIKey is WBMXYHIABRKTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N2O2/c1-9-5-14(15(25-4)7-13(9)18)22-16(24)12-6-10(2)23(11(12)3)8-17(19,20)21/h5-7H,8H2,1-4H3,(H,22,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide has a molecular weight of 374.79 g/mol, XLogP of 4.89, 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-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 34369305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).