2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

C28H26F2N4O — CID 46865537

IUPAC2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C\C(=O)N1CCC(N(Cc2ccc(F)cc2)Cc2ccccn2)C(F)C1
InChIInChI=1S/C28H26F2N4O/c29-24-11-8-21(9-12-24)18-34(19-25-7-3-4-15-32-25)27-14-16-33(20-26(27)30)28(35)13-10-22-5-1-2-6-23(22)17-31/h1-13,15,26-27H,14,16,18-20H2/b13-10-
InChIKeyFTJYPFRYLYIRQA-RAXLEYEMSA-N
MW472.54 g/mol
LogP4.75
Rot. Bonds7

About 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile

2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (PubChem CID 46865537) has the molecular formula C28H26F2N4O and a molecular weight of 472.54 g/mol. Its IUPAC name is 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
PubChem CID46865537
Molecular FormulaC28H26F2N4O
Molecular Weight472.54 g/mol
Exact Mass472.21
IUPAC Name2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccccc1/C=C\C(=O)N1CCC(N(Cc2ccc(F)cc2)Cc2ccccn2)C(F)C1
InChIInChI=1S/C28H26F2N4O/c29-24-11-8-21(9-12-24)18-34(19-25-7-3-4-15-32-25)27-14-16-33(20-26(27)30)28(35)13-10-22-5-1-2-6-23(22)17-31/h1-13,15,26-27H,14,16,18-20H2/b13-10-
InChIKeyFTJYPFRYLYIRQA-RAXLEYEMSA-N
XLogP4.75
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-[(3S)-3-anilinopyrrolidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 95336142
2-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]benzonitrile
CID 47130966
(E)-3-(2-cyanophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 36714034
1-(3-aminopyrrolidin-1-yl)-3-(2-fluorophenyl)prop-2-en-1-one
CID 126771868
2-[(E)-3-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 75479746
2-[(E)-3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 41311295
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
2-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]prop-1-enyl]benzonitrile
CID 39627159
N-[(1R)-2-(4-fluorophenyl)-1-[1-[(E)-3-pyridin-2-ylprop-2-enoyl]piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 42451279
2-[(E)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-oxoprop-1-enyl]benzonitrile
CID 55888169
N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetamide
CID 134055413
1-(3-aminopyrrolidin-1-yl)-3-(2-bromophenyl)prop-2-en-1-one;hydrochloride
CID 126781859

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile (CID 46865537) is 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccccc1/C=C\C(=O)N1CCC(N(Cc2ccc(F)cc2)Cc2ccccn2)C(F)C1.
What is the InChIKey of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is FTJYPFRYLYIRQA-RAXLEYEMSA-N. The full InChI is InChI=1S/C28H26F2N4O/c29-24-11-8-21(9-12-24)18-34(19-25-7-3-4-15-32-25)27-14-16-33(20-26(27)30)28(35)13-10-22-5-1-2-6-23(22)17-31/h1-13,15,26-27H,14,16,18-20H2/b13-10-.
What are the key properties of 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile?
2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 472.54 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-[3-fluoro-4-[(4-fluorophenyl)methyl-(pyridin-2-ylmethyl)amino]piperidin-1-yl]-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 46865537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).