1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine

C22H33F3N2S — CID 161318052

IUPAC1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine
SMILESC=C(/C=C(\C)NC1CCN(C)CC1)CCCCC1=CCC(SC(F)(F)F)C=C1
InChIInChI=1S/C22H33F3N2S/c1-17(16-18(2)26-20-12-14-27(3)15-13-20)6-4-5-7-19-8-10-21(11-9-19)28-22(23,24)25/h8-10,16,20-21,26H,1,4-7,11-15H2,2-3H3/b18-16+
InChIKeyVJTMUXCIUIBPAR-FBMGVBCBSA-N
MW414.58 g/mol
LogP6.20
Rot. Bonds9

About 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine

1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine (PubChem CID 161318052) has the molecular formula C22H33F3N2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine
PubChem CID161318052
Molecular FormulaC22H33F3N2S
Molecular Weight414.58 g/mol
Exact Mass414.23
IUPAC Name1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine
SMILESC=C(/C=C(\C)NC1CCN(C)CC1)CCCCC1=CCC(SC(F)(F)F)C=C1
InChIInChI=1S/C22H33F3N2S/c1-17(16-18(2)26-20-12-14-27(3)15-13-20)6-4-5-7-19-8-10-21(11-9-19)28-22(23,24)25/h8-10,16,20-21,26H,1,4-7,11-15H2,2-3H3/b18-16+
InChIKeyVJTMUXCIUIBPAR-FBMGVBCBSA-N
XLogP6.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.58
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine with MolForge

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Related Compounds

N-[2-(5-piperidin-1-yl-7,7a-dihydro-1-benzothiophen-3-yl)ethyl]tricos-1-en-2-amine
CID 137414309
N-methyl-3-(3,5,7,8-tetrahydrothiopyrano[4,3-c]pyridin-6-yl)tridecan-1-amine
CID 143122361

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine?
The IUPAC name of 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine (CID 161318052) is 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine.
What is the SMILES notation for 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine?
The canonical SMILES for 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine is C=C(/C=C(\C)NC1CCN(C)CC1)CCCCC1=CCC(SC(F)(F)F)C=C1.
What is the InChIKey of 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine?
The InChIKey is VJTMUXCIUIBPAR-FBMGVBCBSA-N. The full InChI is InChI=1S/C22H33F3N2S/c1-17(16-18(2)26-20-12-14-27(3)15-13-20)6-4-5-7-19-8-10-21(11-9-19)28-22(23,24)25/h8-10,16,20-21,26H,1,4-7,11-15H2,2-3H3/b18-16+.
What are the key properties of 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine?
1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine has a molecular weight of 414.58 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(E)-4-methylidene-8-[4-(trifluoromethylsulfanyl)cyclohexa-1,5-dien-1-yl]oct-2-en-2-yl]piperidin-4-amine is sourced from PubChem (CID 161318052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).