[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone

C29H24F3N3O3 — CID 170695561

IUPAC[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H24F3N3O3/c30-29(31,32)21-12-8-19(9-13-21)25-18-24(27(33-25)23-6-2-3-7-26(23)35(37)38)28(36)20-10-14-22(15-11-20)34-16-4-1-5-17-34/h2-3,6-15,18,33H,1,4-5,16-17H2
InChIKeyPJEOQWUJNOKFRX-UHFFFAOYSA-N
MW519.52 g/mol
LogP7.50
Rot. Bonds6

About [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone

[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone (PubChem CID 170695561) has the molecular formula C29H24F3N3O3 and a molecular weight of 519.52 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone
PubChem CID170695561
Molecular FormulaC29H24F3N3O3
Molecular Weight519.52 g/mol
Exact Mass519.18
IUPAC Name[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone
SMILESO=C(c1ccc(N2CCCCC2)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C29H24F3N3O3/c30-29(31,32)21-12-8-19(9-13-21)25-18-24(27(33-25)23-6-2-3-7-26(23)35(37)38)28(36)20-10-14-22(15-11-20)34-16-4-1-5-17-34/h2-3,6-15,18,33H,1,4-5,16-17H2
InChIKeyPJEOQWUJNOKFRX-UHFFFAOYSA-N
XLogP7.50
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.52
LogP ≤ 57.50
H-Bond Donors ≤ 51
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

[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 170695533
ethyl 5-(4-tert-butylphenyl)-2-(2-nitrophenyl)-1H-pyrrole-3-carboxylate
CID 170695588
4-(4-acetylphenyl)-2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide
CID 175523658
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-nitro-2-(4-piperidin-1-ylbenzoyl)indene-1,3-dione
CID 21350065
1-(2-nitro-5-piperidin-1-ylphenyl)-2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]ethanone
CID 157351678
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695509
3-piperidin-1-yl-5-[4-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
CID 56850182
1-[2-nitro-5-(trifluoromethyl)phenyl]pyrrolidine
CID 135052358
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone?
The IUPAC name of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone (CID 170695561) is [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone is O=C(c1ccc(N2CCCCC2)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone?
The InChIKey is PJEOQWUJNOKFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O3/c30-29(31,32)21-12-8-19(9-13-21)25-18-24(27(33-25)23-6-2-3-7-26(23)35(37)38)28(36)20-10-14-22(15-11-20)34-16-4-1-5-17-34/h2-3,6-15,18,33H,1,4-5,16-17H2.
What are the key properties of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone?
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone has a molecular weight of 519.52 g/mol, XLogP of 7.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 170695561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).