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

C27H21F3N4O3 — CID 59808195

IUPACN-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(OCc3ccc4nonc4c3)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F3N4O3/c1-16-12-21(17(2)34(16)25-9-4-3-8-22(25)27(28,29)30)26(35)31-19-6-5-7-20(14-19)36-15-18-10-11-23-24(13-18)33-37-32-23/h3-14H,15H2,1-2H3,(H,31,35)
InChIKeyIYJQIPYFWPJEQL-UHFFFAOYSA-N
MW506.48 g/mol
LogP6.48
Rot. Bonds6

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

N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808195) has the molecular formula C27H21F3N4O3 and a molecular weight of 506.48 g/mol. Its IUPAC name is N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59808195
Molecular FormulaC27H21F3N4O3
Molecular Weight506.48 g/mol
Exact Mass506.16
IUPAC NameN-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(OCc3ccc4nonc4c3)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C27H21F3N4O3/c1-16-12-21(17(2)34(16)25-9-4-3-8-22(25)27(28,29)30)26(35)31-19-6-5-7-20(14-19)36-15-18-10-11-23-24(13-18)33-37-32-23/h3-14H,15H2,1-2H3,(H,31,35)
InChIKeyIYJQIPYFWPJEQL-UHFFFAOYSA-N
XLogP6.48
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807797
N-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808190
N-[3-[(5-chloro-2,1,3-benzothiadiazol-6-yl)methoxy]phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807775
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
ethyl 1-[4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]amino]phenyl]-3,5-dimethylpyrazole-4-carboxylate
CID 59808008
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
2,5-dimethyl-N-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807690
2,5-dimethyl-N-(5-methyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808227
2,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808101
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808195) is N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(OCc3ccc4nonc4c3)c2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is IYJQIPYFWPJEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O3/c1-16-12-21(17(2)34(16)25-9-4-3-8-22(25)27(28,29)30)26(35)31-19-6-5-7-20(14-19)36-15-18-10-11-23-24(13-18)33-37-32-23/h3-14H,15H2,1-2H3,(H,31,35).
What are the key properties of N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 506.48 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,1,3-benzoxadiazol-5-ylmethoxy)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).