2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C31H26F3N3O2 — CID 59808171

IUPAC2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(OCc3cccc(-n4cccc4)c3)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C31H26F3N3O2/c1-21-17-27(22(2)37(21)29-14-4-3-13-28(29)31(32,33)34)30(38)35-24-10-8-12-26(19-24)39-20-23-9-7-11-25(18-23)36-15-5-6-16-36/h3-19H,20H2,1-2H3,(H,35,38)
InChIKeyWCTVWMQGOHOYJN-UHFFFAOYSA-N
MW529.56 g/mol
LogP7.73
Rot. Bonds7

About 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59808171) has the molecular formula C31H26F3N3O2 and a molecular weight of 529.56 g/mol. Its IUPAC name is 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59808171
Molecular FormulaC31H26F3N3O2
Molecular Weight529.56 g/mol
Exact Mass529.20
IUPAC Name2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(OCc3cccc(-n4cccc4)c3)c2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C31H26F3N3O2/c1-21-17-27(22(2)37(21)29-14-4-3-13-28(29)31(32,33)34)30(38)35-24-10-8-12-26(19-24)39-20-23-9-7-11-25(18-23)36-15-5-6-16-36/h3-19H,20H2,1-2H3,(H,35,38)
InChIKeyWCTVWMQGOHOYJN-UHFFFAOYSA-N
XLogP7.73
TPSA48.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 57.73
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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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59808171) is 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(OCc3cccc(-n4cccc4)c3)c2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is WCTVWMQGOHOYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3N3O2/c1-21-17-27(22(2)37(21)29-14-4-3-13-28(29)31(32,33)34)30(38)35-24-10-8-12-26(19-24)39-20-23-9-7-11-25(18-23)36-15-5-6-16-36/h3-19H,20H2,1-2H3,(H,35,38).
What are the key properties of 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 7.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[3-[(3-pyrrol-1-ylphenyl)methoxy]phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59808171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).