(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide

C25H26FN3O4 — CID 6091119

IUPAC(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26FN3O4/c1-33-17-3-16-28(25(30)14-9-20-7-12-23(13-8-20)29(31)32)19-24-4-2-15-27(24)18-21-5-10-22(26)11-6-21/h2,4-15H,3,16-19H2,1H3/b14-9+
InChIKeyHPFWUVLAVVNZJT-NTEUORMPSA-N
MW451.50 g/mol
LogP4.66
Rot. Bonds11

About (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 6091119) has the molecular formula C25H26FN3O4 and a molecular weight of 451.50 g/mol. Its IUPAC name is (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID6091119
Molecular FormulaC25H26FN3O4
Molecular Weight451.50 g/mol
Exact Mass451.19
IUPAC Name(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCOCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H26FN3O4/c1-33-17-3-16-28(25(30)14-9-20-7-12-23(13-8-20)29(31)32)19-24-4-2-15-27(24)18-21-5-10-22(26)11-6-21/h2,4-15H,3,16-19H2,1H3/b14-9+
InChIKeyHPFWUVLAVVNZJT-NTEUORMPSA-N
XLogP4.66
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-4-nitrobenzamide
CID 42663042
N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)acetamide
CID 42762644
(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6071450
N-[(1-benzylpyrrol-2-yl)methyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 4690184
(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
CID 6077373
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
2-bromo-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 3472822
(E)-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-(4-nitrophenyl)prop-2-enamide
CID 6106682
N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)-3-nitrobenzamide
CID 3982413
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
N-benzyl-N-[2-[3-methoxypropyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 3375800
N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-4-chloro-N-(3-methoxypropyl)benzamide
CID 5240954

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide (CID 6091119) is (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide is COCCCN(Cc1cccn1Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is HPFWUVLAVVNZJT-NTEUORMPSA-N. The full InChI is InChI=1S/C25H26FN3O4/c1-33-17-3-16-28(25(30)14-9-20-7-12-23(13-8-20)29(31)32)19-24-4-2-15-27(24)18-21-5-10-22(26)11-6-21/h2,4-15H,3,16-19H2,1H3/b14-9+.
What are the key properties of (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 451.50 g/mol, XLogP of 4.66, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6091119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).