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

C25H25F3N4O3 — CID 170695533

IUPAC[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H25F3N4O3/c1-16(2)30-11-13-31(14-12-30)24(33)20-15-21(17-7-9-18(10-8-17)25(26,27)28)29-23(20)19-5-3-4-6-22(19)32(34)35/h3-10,15-16,29H,11-14H2,1-2H3
InChIKeyCAMWYDMGZLXBCD-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.44
Rot. Bonds5

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

[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 170695533) has the molecular formula C25H25F3N4O3 and a molecular weight of 486.49 g/mol. Its IUPAC name is [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
PubChem CID170695533
Molecular FormulaC25H25F3N4O3
Molecular Weight486.49 g/mol
Exact Mass486.19
IUPAC Name[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone
SMILESCC(C)N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C25H25F3N4O3/c1-16(2)30-11-13-31(14-12-30)24(33)20-15-21(17-7-9-18(10-8-17)25(26,27)28)29-23(20)19-5-3-4-6-22(19)32(34)35/h3-10,15-16,29H,11-14H2,1-2H3
InChIKeyCAMWYDMGZLXBCD-UHFFFAOYSA-N
XLogP5.44
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.44
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-piperidin-1-ylphenyl)methanone
CID 170695561
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
[2-nitro-5-(2,2,2-trifluoroethoxy)phenyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039257
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695509
(2-methyl-6-phenyl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 31203448
(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 4158930
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 24945761
(2-nitro-5-phenylphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 175211845
N-[2-(dimethylamino)ethyl]-2-(2-nitrophenyl)-5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695670
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanamide
CID 71188447

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone (CID 170695533) is [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone is CC(C)N1CCN(C(=O)c2cc(-c3ccc(C(F)(F)F)cc3)[nH]c2-c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is CAMWYDMGZLXBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O3/c1-16(2)30-11-13-31(14-12-30)24(33)20-15-21(17-7-9-18(10-8-17)25(26,27)28)29-23(20)19-5-3-4-6-22(19)32(34)35/h3-10,15-16,29H,11-14H2,1-2H3.
What are the key properties of [2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone?
[2-(2-nitrophenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl]-(4-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 486.49 g/mol, XLogP of 5.44, 5 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-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 170695533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).