ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile

C18H28F3N3S — CID 145394486

IUPACethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)NSC(F)(F)F.CC
InChIInChI=1S/C16H22F3N3S.C2H6/c1-4-14(21-23-16(17,18)19)11-13(2)12-22-9-6-15(3,5-8-20)7-10-22;1-2/h4,11,21H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;
InChIKeyHHXTYOPDZFZWRI-JHGYPSGKSA-N
MW375.50 g/mol
LogP5.41
Rot. Bonds7

About ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile

ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (PubChem CID 145394486) has the molecular formula C18H28F3N3S and a molecular weight of 375.50 g/mol. Its IUPAC name is ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Nameethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
PubChem CID145394486
Molecular FormulaC18H28F3N3S
Molecular Weight375.50 g/mol
Exact Mass375.20
IUPAC Nameethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile
SMILESC=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)NSC(F)(F)F.CC
InChIInChI=1S/C16H22F3N3S.C2H6/c1-4-14(21-23-16(17,18)19)11-13(2)12-22-9-6-15(3,5-8-20)7-10-22;1-2/h4,11,21H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;
InChIKeyHHXTYOPDZFZWRI-JHGYPSGKSA-N
XLogP5.41
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The IUPAC name of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile (CID 145394486) is ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The canonical SMILES for ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is C=C/C(=C\C(=C)CN1CCC(C)(CC#N)CC1)NSC(F)(F)F.CC.
What is the InChIKey of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
The InChIKey is HHXTYOPDZFZWRI-JHGYPSGKSA-N. The full InChI is InChI=1S/C16H22F3N3S.C2H6/c1-4-14(21-23-16(17,18)19)11-13(2)12-22-9-6-15(3,5-8-20)7-10-22;1-2/h4,11,21H,1-2,5-7,9-10,12H2,3H3;1-2H3/b14-11+;.
What are the key properties of ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile?
ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile has a molecular weight of 375.50 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-methyl-1-[(3E)-2-methylidene-4-(trifluoromethylsulfanylamino)hexa-3,5-dienyl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 145394486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).