(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide

C28H27FN2O2 — CID 46052629

IUPAC(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1)NCC1CC1
InChIInChI=1S/C28H27FN2O2/c29-25-8-4-7-24(17-25)20-31(28(33)16-13-21-5-2-1-3-6-21)26-14-11-22(12-15-26)18-27(32)30-19-23-9-10-23/h1-8,11-17,23H,9-10,18-20H2,(H,30,32)/b16-13+
InChIKeySQWQMYVCXFTOCM-DTQAZKPQSA-N
MW442.53 g/mol
LogP5.14
Rot. Bonds9

About (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide

(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide (PubChem CID 46052629) has the molecular formula C28H27FN2O2 and a molecular weight of 442.53 g/mol. Its IUPAC name is (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
PubChem CID46052629
Molecular FormulaC28H27FN2O2
Molecular Weight442.53 g/mol
Exact Mass442.21
IUPAC Name(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1)NCC1CC1
InChIInChI=1S/C28H27FN2O2/c29-25-8-4-7-24(17-25)20-31(28(33)16-13-21-5-2-1-3-6-21)26-14-11-22(12-15-26)18-27(32)30-19-23-9-10-23/h1-8,11-17,23H,9-10,18-20H2,(H,30,32)/b16-13+
InChIKeySQWQMYVCXFTOCM-DTQAZKPQSA-N
XLogP5.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide with MolForge

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Related Compounds

N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 71958009
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-(2-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46046272
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
N-benzyl-N-[4-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957748
N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(propylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 71957751
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
(E)-N-[(3-methylphenyl)methyl]-N-[4-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46052734
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-3-fluoro-N-[(4-fluorophenyl)methyl]benzamide
CID 46162461
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056800
N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 46045890

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide (CID 46052629) is (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide is O=C(Cc1ccc(N(Cc2cccc(F)c2)C(=O)/C=C/c2ccccc2)cc1)NCC1CC1.
What is the InChIKey of (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
The InChIKey is SQWQMYVCXFTOCM-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H27FN2O2/c29-25-8-4-7-24(17-25)20-31(28(33)16-13-21-5-2-1-3-6-21)26-14-11-22(12-15-26)18-27(32)30-19-23-9-10-23/h1-8,11-17,23H,9-10,18-20H2,(H,30,32)/b16-13+.
What are the key properties of (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide?
(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide has a molecular weight of 442.53 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 46052629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).