4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

C23H15F3N4O3 — CID 175986791

IUPAC4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESO=C(Nc1ccccn1)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)15-10-8-14(9-11-15)21-20(16-5-1-2-6-18(16)30(32)33)17(13-28-21)22(31)29-19-7-3-4-12-27-19/h1-13,28H,(H,27,29,31)
InChIKeyONRFWWHXPPAXBM-UHFFFAOYSA-N
MW452.39 g/mol
LogP5.92
Rot. Bonds5

About 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 175986791) has the molecular formula C23H15F3N4O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID175986791
Molecular FormulaC23H15F3N4O3
Molecular Weight452.39 g/mol
Exact Mass452.11
IUPAC Name4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
SMILESO=C(Nc1ccccn1)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H15F3N4O3/c24-23(25,26)15-10-8-14(9-11-15)21-20(16-5-1-2-6-18(16)30(32)33)17(13-28-21)22(31)29-19-7-3-4-12-27-19/h1-13,28H,(H,27,29,31)
InChIKeyONRFWWHXPPAXBM-UHFFFAOYSA-N
XLogP5.92
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.39
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrrole-3-carboxamide
CID 175986787
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
2-hydrazinyl-3-nitro-N-pyridin-2-ylbenzamide
CID 115937008
5-amino-4-fluoro-2-nitro-N-pyridin-2-ylbenzamide
CID 62154161
N-(4-acetamidophenyl)-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154728
2-nitro-N-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]benzamide
CID 43972415
2-[(2-iodobenzoyl)amino]-N-pyridin-2-ylbenzamide
CID 30335086
3,5-dinitro-N-pyridin-2-yl-2-(pyridin-2-ylamino)benzamide
CID 4027518
4-fluoro-5-(methylamino)-2-nitro-N-pyridin-2-ylbenzamide
CID 62171860
4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175523658
5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
5-nitro-1-N,3-N-dipyridin-2-ylbenzene-1,3-dicarboxamide
CID 3383086

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide (CID 175986791) is 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is O=C(Nc1ccccn1)c1c[nH]c(-c2ccc(C(F)(F)F)cc2)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is ONRFWWHXPPAXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O3/c24-23(25,26)15-10-8-14(9-11-15)21-20(16-5-1-2-6-18(16)30(32)33)17(13-28-21)22(31)29-19-7-3-4-12-27-19/h1-13,28H,(H,27,29,31).
What are the key properties of 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide?
4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-N-pyridin-2-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 175986791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).