4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C22H22F3N3O2 — CID 175523766

IUPAC4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN(C)CCc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(-c2ccccc2)c1C(N)=O
InChIInChI=1S/C22H22F3N3O2/c1-28(2)12-11-17-18(21(26)29)20(14-7-4-3-5-8-14)27-19(17)15-9-6-10-16(13-15)30-22(23,24)25/h3-10,13,27H,11-12H2,1-2H3,(H2,26,29)
InChIKeyJUIIKWDPURFAPM-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.45
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 175523766) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID175523766
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN(C)CCc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(-c2ccccc2)c1C(N)=O
InChIInChI=1S/C22H22F3N3O2/c1-28(2)12-11-17-18(21(26)29)20(14-7-4-3-5-8-14)27-19(17)15-9-6-10-16(13-15)30-22(23,24)25/h3-10,13,27H,11-12H2,1-2H3,(H2,26,29)
InChIKeyJUIIKWDPURFAPM-UHFFFAOYSA-N
XLogP4.45
TPSA71.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 175523766) is 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is CN(C)CCc1c(-c2cccc(OC(F)(F)F)c2)[nH]c(-c2ccccc2)c1C(N)=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is JUIIKWDPURFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-28(2)12-11-17-18(21(26)29)20(14-7-4-3-5-8-14)27-19(17)15-9-6-10-16(13-15)30-22(23,24)25/h3-10,13,27H,11-12H2,1-2H3,(H2,26,29).
What are the key properties of 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 417.43 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-2-phenyl-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 175523766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).