[4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C24H23F3N4O3 — CID 44568458

IUPAC[4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1
InChIInChI=1S/C24H23F3N4O3/c1-28-16-19(14-22(28)23(32)29-11-5-6-12-29)30(15-17-7-3-2-4-8-17)18-9-10-21(31(33)34)20(13-18)24(25,26)27/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3
InChIKeyVPACZZZMQJDAOL-UHFFFAOYSA-N
MW472.47 g/mol
LogP5.53
Rot. Bonds6

About [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568458) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568458
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name[4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1
InChIInChI=1S/C24H23F3N4O3/c1-28-16-19(14-22(28)23(32)29-11-5-6-12-29)30(15-17-7-3-2-4-8-17)18-9-10-21(31(33)34)20(13-18)24(25,26)27/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3
InChIKeyVPACZZZMQJDAOL-UHFFFAOYSA-N
XLogP5.53
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.47
LogP ≤ 55.53
H-Bond Donors ≤ 50
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 [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568458) is [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1C(=O)N1CCCC1.
What is the InChIKey of [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is VPACZZZMQJDAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/c1-28-16-19(14-22(28)23(32)29-11-5-6-12-29)30(15-17-7-3-2-4-8-17)18-9-10-21(31(33)34)20(13-18)24(25,26)27/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3.
What are the key properties of [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 472.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-benzyl-4-nitro-3-(trifluoromethyl)anilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).