(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide

C29H29FN2O3 — CID 42859509

IUPAC(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1)NCC1CCCO1
InChIInChI=1S/C29H29FN2O3/c30-25-14-11-23(12-15-25)21-32(29(34)16-13-22-6-2-1-3-7-22)26-9-4-8-24(18-26)19-28(33)31-20-27-10-5-17-35-27/h1-4,6-9,11-16,18,27H,5,10,17,19-21H2,(H,31,33)/b16-13+
InChIKeyWYCRFSQIQAEUGG-DTQAZKPQSA-N
MW472.56 g/mol
LogP4.91
Rot. Bonds9

About (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide

(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide (PubChem CID 42859509) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
PubChem CID42859509
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
SMILESO=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1)NCC1CCCO1
InChIInChI=1S/C29H29FN2O3/c30-25-14-11-23(12-15-25)21-32(29(34)16-13-22-6-2-1-3-7-22)26-9-4-8-24(18-26)19-28(33)31-20-27-10-5-17-35-27/h1-4,6-9,11-16,18,27H,5,10,17,19-21H2,(H,31,33)/b16-13+
InChIKeyWYCRFSQIQAEUGG-DTQAZKPQSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
3-fluoro-N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46057014
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
N-benzyl-4-cyano-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 46056725
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
(E)-N-[4-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 46052629
N-[3-[2-(cyclopropylmethylamino)-2-oxoethyl]phenyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 46056800
N-[3-[2-(cyclopropylamino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957911
3-fluoro-N-[(3-fluorophenyl)methyl]-N-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]phenyl]benzamide
CID 93329337
(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-2,4-dichloro-N-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]benzamide
CID 42852869

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide (CID 42859509) is (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide is O=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1)NCC1CCCO1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
The InChIKey is WYCRFSQIQAEUGG-DTQAZKPQSA-N. The full InChI is InChI=1S/C29H29FN2O3/c30-25-14-11-23(12-15-25)21-32(29(34)16-13-22-6-2-1-3-7-22)26-9-4-8-24(18-26)19-28(33)31-20-27-10-5-17-35-27/h1-4,6-9,11-16,18,27H,5,10,17,19-21H2,(H,31,33)/b16-13+.
What are the key properties of (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide?
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide has a molecular weight of 472.56 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42859509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).