1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde

C22H33F3N2O3S — CID 174378805

IUPAC1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
SMILESCCN(CCCCN1CCCCC1C=O)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H33F3N2O3S/c1-3-26(13-6-7-15-27-14-5-4-8-20(27)17-28)18(2)16-19-9-11-21(12-10-19)31(29,30)22(23,24)25/h9-12,17-18,20H,3-8,13-16H2,1-2H3
InChIKeyFHNKVAKHXLPADS-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.07
Rot. Bonds11

About 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde

1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde (PubChem CID 174378805) has the molecular formula C22H33F3N2O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
PubChem CID174378805
Molecular FormulaC22H33F3N2O3S
Molecular Weight462.58 g/mol
Exact Mass462.22
IUPAC Name1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde
SMILESCCN(CCCCN1CCCCC1C=O)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H33F3N2O3S/c1-3-26(13-6-7-15-27-14-5-4-8-20(27)17-28)18(2)16-19-9-11-21(12-10-19)31(29,30)22(23,24)25/h9-12,17-18,20H,3-8,13-16H2,1-2H3
InChIKeyFHNKVAKHXLPADS-UHFFFAOYSA-N
XLogP4.07
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]azepane-2-carbaldehyde
CID 174389312
N-[2-(azepan-1-yl)ethyl]-N-ethyl-1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-amine
CID 141043385
1-[4-[1-(3-chloro-4-methylsulfonylphenyl)propan-2-yl-ethylamino]butyl]azepane-2-carbaldehyde
CID 174377610
1-[2-[1-(4-chlorophenyl)propan-2-yl-ethylamino]ethyl]piperidine-2-carbaldehyde
CID 174389315
4-[2-(dimethylamino)ethylsulfonyl]-1-[4-[ethyl-[1-(4-methylsulfonylphenyl)propan-2-yl]amino]butyl]piperazine-2-carbaldehyde
CID 174404521
1-hexylpiperidine-2-carbaldehyde
CID 62655866
1-heptylpiperidine-2-carbaldehyde
CID 62655864
1-cyclopropyl-2-[4-(trifluoromethylsulfonyl)phenyl]ethanone
CID 63355492
cyclohexyl-[4-[[ethyl-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 18353095
1-[4-[1-(4-methylsulfonylphenyl)propan-2-yl-propylamino]butyl]-1,3-diazepan-2-one
CID 69224792
formyl (2S)-2-[ethyl(hydroxy)amino]-3-[4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 174359325
methyl 4-[2-[ethyl-[4-(7-oxo-1,4-diazepan-1-yl)butyl]amino]propyl]benzoate
CID 69225052

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde (CID 174378805) is 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde is CCN(CCCCN1CCCCC1C=O)C(C)Cc1ccc(S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde?
The InChIKey is FHNKVAKHXLPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2O3S/c1-3-26(13-6-7-15-27-14-5-4-8-20(27)17-28)18(2)16-19-9-11-21(12-10-19)31(29,30)22(23,24)25/h9-12,17-18,20H,3-8,13-16H2,1-2H3.
What are the key properties of 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde?
1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde has a molecular weight of 462.58 g/mol, XLogP of 4.07, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl-[1-[4-(trifluoromethylsulfonyl)phenyl]propan-2-yl]amino]butyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 174378805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).