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

C22H21F3N4O4 — CID 170695670

IUPACN-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21F3N4O4/c1-28(2)11-10-26-21(30)17-13-18(14-6-5-7-15(12-14)33-22(23,24)25)27-20(17)16-8-3-4-9-19(16)29(31)32/h3-9,12-13,27H,10-11H2,1-2H3,(H,26,30)
InChIKeyVHRSOCBAJHAGAM-UHFFFAOYSA-N
MW462.43 g/mol
LogP4.45
Rot. Bonds8

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

N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 170695670) has the molecular formula C22H21F3N4O4 and a molecular weight of 462.43 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID170695670
Molecular FormulaC22H21F3N4O4
Molecular Weight462.43 g/mol
Exact Mass462.15
IUPAC NameN-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCN(C)CCNC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H21F3N4O4/c1-28(2)11-10-26-21(30)17-13-18(14-6-5-7-15(12-14)33-22(23,24)25)27-20(17)16-8-3-4-9-19(16)29(31)32/h3-9,12-13,27H,10-11H2,1-2H3,(H,26,30)
InChIKeyVHRSOCBAJHAGAM-UHFFFAOYSA-N
XLogP4.45
TPSA100.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 170695670) is N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is CN(C)CCNC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)[nH]c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is VHRSOCBAJHAGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-28(2)11-10-26-21(30)17-13-18(14-6-5-7-15(12-14)33-22(23,24)25)27-20(17)16-8-3-4-9-19(16)29(31)32/h3-9,12-13,27H,10-11H2,1-2H3,(H,26,30).
What are the key properties of N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 170695670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).