N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

About N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (PubChem CID 4058706) has the molecular formula C27H29FN2O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name	N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
PubChem CID	4058706
Molecular Formula	C27H29FN2O3
Molecular Weight	448.54 g/mol
Exact Mass	448.22
IUPAC Name	N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide
SMILES	CC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)C=Cc1ccccc1
InChI	InChI=1S/C27H29FN2O3/c1-21(2)17-29(26(31)15-12-22-7-4-3-5-8-22)20-27(32)30(19-25-9-6-16-33-25)18-23-10-13-24(28)14-11-23/h3-16,21H,17-20H2,1-2H3
InChIKey	TWPPHCNEUBOELZ-UHFFFAOYSA-N
XLogP	5.15
TPSA	53.76 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	10
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.54
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The IUPAC name of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide (CID 4058706) is N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide.

What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The canonical SMILES for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is CC(C)CN(CC(=O)N(Cc1ccc(F)cc1)Cc1ccco1)C(=O)C=Cc1ccccc1.

What is the InChIKey of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

The InChIKey is TWPPHCNEUBOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O3/c1-21(2)17-29(26(31)15-12-22-7-4-3-5-8-22)20-27(32)30(19-25-9-6-16-33-25)18-23-10-13-24(28)14-11-23/h3-16,21H,17-20H2,1-2H3.

What are the key properties of N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide?

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide has a molecular weight of 448.54 g/mol, XLogP of 5.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 4058706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).