4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde

C24H27ClF3NO — CID 121430072

IUPAC4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde
SMILESO=CC1(Cc2ccc(Cl)cc2)CCN(CCCCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H27ClF3NO/c25-21-10-8-19(9-11-21)17-23(18-30)12-15-29(16-13-23)14-4-3-6-20-5-1-2-7-22(20)24(26,27)28/h1-2,5,7-11,18H,3-4,6,12-17H2
InChIKeyCUCJURGECOVJST-UHFFFAOYSA-N
MW437.93 g/mol
LogP6.21
Rot. Bonds8

About 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde

4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde (PubChem CID 121430072) has the molecular formula C24H27ClF3NO and a molecular weight of 437.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde
PubChem CID121430072
Molecular FormulaC24H27ClF3NO
Molecular Weight437.93 g/mol
Exact Mass437.17
IUPAC Name4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde
SMILESO=CC1(Cc2ccc(Cl)cc2)CCN(CCCCc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H27ClF3NO/c25-21-10-8-19(9-11-21)17-23(18-30)12-15-29(16-13-23)14-4-3-6-20-5-1-2-7-22(20)24(26,27)28/h1-2,5,7-11,18H,3-4,6,12-17H2
InChIKeyCUCJURGECOVJST-UHFFFAOYSA-N
XLogP6.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.93
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-[3-[2-(trifluoromethyl)phenyl]propyl]piperazine
CID 170862295
4-ethenyl-4-propan-2-yl-1-[3-[2-(trifluoromethyl)phenyl]propyl]piperidine
CID 145108028
3-(2-phenylethyl)-8-[4-[2-(trifluoromethyl)phenyl]butyl]-8-azaspiro[4.5]decane
CID 163895416
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-(3-phenylpropyl)-4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 66985068
3-(4-chlorophenyl)-5-[3-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]-1,2-oxazole
CID 10115728
1-[3-[4-chloro-2-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 170862929
4-[2-(trifluoromethyl)phenyl]butanal;4-[2-(trifluoromethyl)phenyl]butanoic acid
CID 161321713
N-methyl-2-[4-[4-[2-(trifluoromethyl)phenyl]butyl]phenyl]acetamide
CID 59745025
2-bromo-1-[4-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]ethanone
CID 19004319
1-(trifluoromethyl)-2-[2-[2-(trifluoromethyl)phenyl]ethyl]benzene
CID 2773232
4-[[4-(hydroxymethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]methyl]phenol
CID 29259096

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde (CID 121430072) is 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde is O=CC1(Cc2ccc(Cl)cc2)CCN(CCCCc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde?
The InChIKey is CUCJURGECOVJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClF3NO/c25-21-10-8-19(9-11-21)17-23(18-30)12-15-29(16-13-23)14-4-3-6-20-5-1-2-7-22(20)24(26,27)28/h1-2,5,7-11,18H,3-4,6,12-17H2.
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde?
4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde has a molecular weight of 437.93 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde is sourced from PubChem (CID 121430072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).