(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide

C29H26FN3O — CID 58702326

IUPAC(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide
SMILESC[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)ccn1)c1ccccc1
InChIInChI=1S/C29H26FN3O/c1-22(25-10-6-3-7-11-25)32-28-20-27(18-19-31-28)33(21-24-12-15-26(30)16-13-24)29(34)17-14-23-8-4-2-5-9-23/h2-20,22H,21H2,1H3,(H,31,32)/b17-14+/t22-/m0/s1
InChIKeyKUKOLGBTDGKPFC-QMPJNXRZSA-N
MW451.55 g/mol
LogP6.64
Rot. Bonds8

About (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide

(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide (PubChem CID 58702326) has the molecular formula C29H26FN3O and a molecular weight of 451.55 g/mol. Its IUPAC name is (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide
PubChem CID58702326
Molecular FormulaC29H26FN3O
Molecular Weight451.55 g/mol
Exact Mass451.21
IUPAC Name(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide
SMILESC[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)ccn1)c1ccccc1
InChIInChI=1S/C29H26FN3O/c1-22(25-10-6-3-7-11-25)32-28-20-27(18-19-31-28)33(21-24-12-15-26(30)16-13-24)29(34)17-14-23-8-4-2-5-9-23/h2-20,22H,21H2,1H3,(H,31,32)/b17-14+/t22-/m0/s1
InChIKeyKUKOLGBTDGKPFC-QMPJNXRZSA-N
XLogP6.64
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]naphthalene-2-carboxamide
CID 11465681
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(1-phenylethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 46056872
N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]quinoxaline-2-carboxamide
CID 58702562
N-benzyl-N-[3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 71957937
N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-N-[(3-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 71957999
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 42859511
N-[2-(benzylamino)-4-pyridinyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 143029172
(E)-N-[(3-fluorophenyl)methyl]-N-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]phenyl]-3-phenylprop-2-enamide
CID 46046274
(E)-N-[(4-fluorophenyl)methyl]-N-[3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]phenyl]-3-phenylprop-2-enamide
CID 42859509
dipotassium;N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;bis(N-[(4-fluorophenyl)methyl]-N-[2-[[(1S)-1-phenylethyl]-(2,2,2-trifluoroacetyl)amino]-4-pyridinyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide);hydride;oxido formate;2,2,2-trifluoro-N-[4-[(4-fluorophenyl)methylamino]-2-pyridinyl]-N-[(1S)-1-phenylethyl]acetamide
CID 158068604
N-[4-[2-(ethylamino)-2-oxoethyl]phenyl]-N-[(3-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 71958009
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide (CID 58702326) is (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide is C[C@H](Nc1cc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)ccn1)c1ccccc1.
What is the InChIKey of (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide?
The InChIKey is KUKOLGBTDGKPFC-QMPJNXRZSA-N. The full InChI is InChI=1S/C29H26FN3O/c1-22(25-10-6-3-7-11-25)32-28-20-27(18-19-31-28)33(21-24-12-15-26(30)16-13-24)29(34)17-14-23-8-4-2-5-9-23/h2-20,22H,21H2,1H3,(H,31,32)/b17-14+/t22-/m0/s1.
What are the key properties of (E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide?
(E)-N-[(4-fluorophenyl)methyl]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 6.64, 8 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]-3-phenyl-N-[2-[[(1S)-1-phenylethyl]amino]-4-pyridinyl]prop-2-enamide is sourced from PubChem (CID 58702326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).