4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile

C18H28F3N3 — CID 142906924

IUPAC4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile
SMILESC/C=C\C=C/C(CN(CCCC#N)C1CCNCC1)CC(F)(F)F
InChIInChI=1S/C18H28F3N3/c1-2-3-4-7-16(14-18(19,20)21)15-24(13-6-5-10-22)17-8-11-23-12-9-17/h2-4,7,16-17,23H,5-6,8-9,11-15H2,1H3/b3-2-,7-4-
InChIKeyOUFZOKFANYLKTK-JXPISWCDSA-N
MW343.44 g/mol
LogP4.05
Rot. Bonds9

About 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile

4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile (PubChem CID 142906924) has the molecular formula C18H28F3N3 and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile
PubChem CID142906924
Molecular FormulaC18H28F3N3
Molecular Weight343.44 g/mol
Exact Mass343.22
IUPAC Name4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile
SMILESC/C=C\C=C/C(CN(CCCC#N)C1CCNCC1)CC(F)(F)F
InChIInChI=1S/C18H28F3N3/c1-2-3-4-7-16(14-18(19,20)21)15-24(13-6-5-10-22)17-8-11-23-12-9-17/h2-4,7,16-17,23H,5-6,8-9,11-15H2,1H3/b3-2-,7-4-
InChIKeyOUFZOKFANYLKTK-JXPISWCDSA-N
XLogP4.05
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.05
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'}

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Related Compounds

N-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-1-methylpiperidin-4-amine
CID 70311004
2-(Cyclohexa-1,3-dien-1-ylmethylamino)-3,3-difluoro-4-methylpentanenitrile
CID 142463418
ethane;N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine
CID 144962807
N-(2-methylpropyl)-N-[(E)-5,5,5-trifluoropent-3-enyl]piperidin-4-amine
CID 142906916
1-[2,2-difluoro-2-(5-fluoro-6-methylcyclohepta-1,4,6-trien-1-yl)ethyl]-N-methylpiperidin-4-amine
CID 143312039
N-[(3E)-3-ethenyl-1,1,1-trifluorohexa-3,5-dien-2-yl]-1-methylpiperidin-4-amine
CID 144962808
6-Amino-1-deuterio-2-(4,4-difluoropiperidin-1-yl)cyclohexa-2,4-diene-1-carbonitrile
CID 176273755

Frequently Asked Questions

What is the IUPAC name of 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile?
The IUPAC name of 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile (CID 142906924) is 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile.
What is the SMILES notation for 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile?
The canonical SMILES for 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile is C/C=C\C=C/C(CN(CCCC#N)C1CCNCC1)CC(F)(F)F.
What is the InChIKey of 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile?
The InChIKey is OUFZOKFANYLKTK-JXPISWCDSA-N. The full InChI is InChI=1S/C18H28F3N3/c1-2-3-4-7-16(14-18(19,20)21)15-24(13-6-5-10-22)17-8-11-23-12-9-17/h2-4,7,16-17,23H,5-6,8-9,11-15H2,1H3/b3-2-,7-4-.
What are the key properties of 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile?
4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile has a molecular weight of 343.44 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[piperidin-4-yl-[(3Z,5Z)-2-(2,2,2-trifluoroethyl)hepta-3,5-dienyl]amino]butanenitrile is sourced from PubChem (CID 142906924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).