(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide

C28H25FN2O — CID 6077373

IUPAC(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C28H25FN2O/c29-26-16-13-25(14-17-26)20-30-19-7-12-27(30)22-31(21-24-10-5-2-6-11-24)28(32)18-15-23-8-3-1-4-9-23/h1-19H,20-22H2/b18-15+
InChIKeyLATQIEQVUYTZEF-OBGWFSINSA-N
MW424.52 g/mol
LogP5.92
Rot. Bonds8

About (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide

(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 6077373) has the molecular formula C28H25FN2O and a molecular weight of 424.52 g/mol. Its IUPAC name is (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
PubChem CID6077373
Molecular FormulaC28H25FN2O
Molecular Weight424.52 g/mol
Exact Mass424.20
IUPAC Name(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C28H25FN2O/c29-26-16-13-25(14-17-26)20-30-19-7-12-27(30)22-31(21-24-10-5-2-6-11-24)28(32)18-15-23-8-3-1-4-9-23/h1-19H,20-22H2/b18-15+
InChIKeyLATQIEQVUYTZEF-OBGWFSINSA-N
XLogP5.92
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[benzyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 5233887
(E)-N-[2-[benzyl-[(1-benzylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 42777082
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenyl-N-prop-2-enylprop-2-enamide
CID 5123354
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
CID 4660975
(E)-N-benzyl-N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 6071450
(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-ethyl-3-phenylprop-2-enamide
CID 6310722
N-[(1-benzylpyrrol-2-yl)methyl]-N-cyclopropyl-3-phenylprop-2-enamide
CID 4024183
N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]butanamide
CID 3553412
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-[2-[cyclohexyl-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)-3-phenylprop-2-enamide
CID 6272789
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
(E)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 6091119

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide (CID 6077373) is (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)N(Cc1ccccc1)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide?
The InChIKey is LATQIEQVUYTZEF-OBGWFSINSA-N. The full InChI is InChI=1S/C28H25FN2O/c29-26-16-13-25(14-17-26)20-30-19-7-12-27(30)22-31(21-24-10-5-2-6-11-24)28(32)18-15-23-8-3-1-4-9-23/h1-19H,20-22H2/b18-15+.
What are the key properties of (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide?
(E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 424.52 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6077373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).