1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine

C33H38F3N — CID 170026935

IUPAC1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCCCCCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCCC1
InChIInChI=1S/C33H38F3N/c1-3-4-7-15-28-22-29(32(33(34,35)36)23-30(28)24-37-20-10-6-11-21-37)19-18-26-16-12-17-31(25(26)2)27-13-8-5-9-14-27/h5,8-9,12-14,16-19,22-23H,3-4,6-7,10-11,15,20-21,24H2,1-2H3/b19-18+
InChIKeySRNNZGVMBNARBX-VHEBQXMUSA-N
MW505.67 g/mol
LogP9.57
Rot. Bonds9

About 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine

1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 170026935) has the molecular formula C33H38F3N and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID170026935
Molecular FormulaC33H38F3N
Molecular Weight505.67 g/mol
Exact Mass505.30
IUPAC Name1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCCCCCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCCC1
InChIInChI=1S/C33H38F3N/c1-3-4-7-15-28-22-29(32(33(34,35)36)23-30(28)24-37-20-10-6-11-21-37)19-18-26-16-12-17-31(25(26)2)27-13-8-5-9-14-27/h5,8-9,12-14,16-19,22-23H,3-4,6-7,10-11,15,20-21,24H2,1-2H3/b19-18+
InChIKeySRNNZGVMBNARBX-VHEBQXMUSA-N
XLogP9.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-2-[5-(hydroxymethyl)-4-(piperidin-1-ylmethyl)-2-(trifluoromethyl)phenyl]ethenyl]-6-phenylbenzonitrile
CID 170028335
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
3-[[5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-[[(2R)-2-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]methyl]pyridine
CID 170029760
chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol
CID 167005642
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
gold;1-pentyl-2-phenylbenzene
CID 174945702
(2S)-1-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxylic acid
CID 167005386
(2S)-2-[[dideuterio-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 169298549
3-dodecyl-4-phenylbenzoic acid
CID 19933758
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine (CID 170026935) is 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine is CCCCCc1cc(/C=C/c2cccc(-c3ccccc3)c2C)c(C(F)(F)F)cc1CN1CCCCC1.
What is the InChIKey of 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is SRNNZGVMBNARBX-VHEBQXMUSA-N. The full InChI is InChI=1S/C33H38F3N/c1-3-4-7-15-28-22-29(32(33(34,35)36)23-30(28)24-37-20-10-6-11-21-37)19-18-26-16-12-17-31(25(26)2)27-13-8-5-9-14-27/h5,8-9,12-14,16-19,22-23H,3-4,6-7,10-11,15,20-21,24H2,1-2H3/b19-18+.
What are the key properties of 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine?
1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 505.67 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-2-pentyl-5-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 170026935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).