2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C25H26F3N3O2 — CID 71465984

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCN1CCOCC1
InChIInChI=1S/C25H26F3N3O2/c1-18-22(24(32)29-21-9-5-8-20(16-21)25(26,27)28)17-23(19-6-3-2-4-7-19)31(18)11-10-30-12-14-33-15-13-30/h2-9,16-17H,10-15H2,1H3,(H,29,32)
InChIKeyVDAWHOGGSFBUPO-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.07
Rot. Bonds6

About 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 71465984) has the molecular formula C25H26F3N3O2 and a molecular weight of 457.50 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID71465984
Molecular FormulaC25H26F3N3O2
Molecular Weight457.50 g/mol
Exact Mass457.20
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCN1CCOCC1
InChIInChI=1S/C25H26F3N3O2/c1-18-22(24(32)29-21-9-5-8-20(16-21)25(26,27)28)17-23(19-6-3-2-4-7-19)31(18)11-10-30-12-14-33-15-13-30/h2-9,16-17H,10-15H2,1H3,(H,29,32)
InChIKeyVDAWHOGGSFBUPO-UHFFFAOYSA-N
XLogP5.07
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 71465984) is 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCN1CCOCC1.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is VDAWHOGGSFBUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2/c1-18-22(24(32)29-21-9-5-8-20(16-21)25(26,27)28)17-23(19-6-3-2-4-7-19)31(18)11-10-30-12-14-33-15-13-30/h2-9,16-17H,10-15H2,1H3,(H,29,32).
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 457.50 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 71465984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).