2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile

C29H27F3N2O — CID 170028335

IUPAC2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
SMILESN#Cc1c(/C=C/c2cc(CO)c(CN3CCCCC3)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C29H27F3N2O/c30-29(31,32)28-17-24(19-34-14-5-2-6-15-34)25(20-35)16-23(28)13-12-22-10-7-11-26(27(22)18-33)21-8-3-1-4-9-21/h1,3-4,7-13,16-17,35H,2,5-6,14-15,19-20H2/b13-12+
InChIKeyYEAMJDPWWSMDDS-OUKQBFOZSA-N
MW476.54 g/mol
LogP6.89
Rot. Bonds6

About 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile

2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile (PubChem CID 170028335) has the molecular formula C29H27F3N2O and a molecular weight of 476.54 g/mol. Its IUPAC name is 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile.

Molecular Properties

Compound Name2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
PubChem CID170028335
Molecular FormulaC29H27F3N2O
Molecular Weight476.54 g/mol
Exact Mass476.21
IUPAC Name2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
SMILESN#Cc1c(/C=C/c2cc(CO)c(CN3CCCCC3)cc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C29H27F3N2O/c30-29(31,32)28-17-24(19-34-14-5-2-6-15-34)25(20-35)16-23(28)13-12-22-10-7-11-26(27(22)18-33)21-8-3-1-4-9-21/h1,3-4,7-13,16-17,35H,2,5-6,14-15,19-20H2/b13-12+
InChIKeyYEAMJDPWWSMDDS-OUKQBFOZSA-N
XLogP6.89
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 167005433
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-(methoxymethyl)-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005268
1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine
CID 170026935
2-[(E)-2-[2-chloro-5-methyl-4-(piperazin-1-ylmethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170024827
1-[[5-chloro-2-ethyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine
CID 170025890
(2S)-1-[[2-methoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carbaldehyde
CID 167005470
1-[[5-chloro-4-[2-(2-cyano-3-phenylphenyl)ethenyl]-2-methoxyphenyl]methyl]piperidine-2-carboxylic acid
CID 175223553
(2S)-1-[[4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methyl-2-propan-2-ylphenyl]methyl]piperidine-2-carboxylic acid
CID 177068526
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-1-[[2-(cyanomethoxy)-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-5-methylphenyl]methyl]piperidine-2-carboxylic acid
CID 167005474
1-[[2-[2-(5-carbamoyl-3-pyridinyl)ethyl]-4-[2-(3-cyano-4-phenyl-2-pyridinyl)ethenyl]-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 175062171
(2S)-1-[[5-chloro-4-[(E)-2-(2-cyano-3-phenylphenyl)ethenyl]-2-methylphenyl]methyl]piperazine-2-carboxylic acid
CID 167005248

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The IUPAC name of 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile (CID 170028335) is 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile.
What is the SMILES notation for 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The canonical SMILES for 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile is N#Cc1c(/C=C/c2cc(CO)c(CN3CCCCC3)cc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
The InChIKey is YEAMJDPWWSMDDS-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H27F3N2O/c30-29(31,32)28-17-24(19-34-14-5-2-6-15-34)25(20-35)16-23(28)13-12-22-10-7-11-26(27(22)18-33)21-8-3-1-4-9-21/h1,3-4,7-13,16-17,35H,2,5-6,14-15,19-20H2/b13-12+.
What are the key properties of 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile?
2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile has a molecular weight of 476.54 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile is sourced from PubChem (CID 170028335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).