6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

C21H27F3N4 — CID 89085398

IUPAC6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESCC/C(=C\C=C(/N)C(F)(F)F)c1cc(NC2CCNCC2)c2c(c1)=CCNC=2
InChIInChI=1S/C21H27F3N4/c1-2-14(3-4-20(25)21(22,23)24)16-11-15-5-8-27-13-18(15)19(12-16)28-17-6-9-26-10-7-17/h3-5,11-13,17,26-28H,2,6-10,25H2,1H3/b14-3+,20-4-
InChIKeyFBUSLFPNIGZFCS-IQJVSQKQSA-N
MW392.47 g/mol
LogP2.17
Rot. Bonds5

About 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine

6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (PubChem CID 89085398) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.

Molecular Properties

Compound Name6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
PubChem CID89085398
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine
SMILESCC/C(=C\C=C(/N)C(F)(F)F)c1cc(NC2CCNCC2)c2c(c1)=CCNC=2
InChIInChI=1S/C21H27F3N4/c1-2-14(3-4-20(25)21(22,23)24)16-11-15-5-8-27-13-18(15)19(12-16)28-17-6-9-26-10-7-17/h3-5,11-13,17,26-28H,2,6-10,25H2,1H3/b14-3+,20-4-
InChIKeyFBUSLFPNIGZFCS-IQJVSQKQSA-N
XLogP2.17
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.47
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The IUPAC name of 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine (CID 89085398) is 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine.
What is the SMILES notation for 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The canonical SMILES for 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is CC/C(=C\C=C(/N)C(F)(F)F)c1cc(NC2CCNCC2)c2c(c1)=CCNC=2.
What is the InChIKey of 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
The InChIKey is FBUSLFPNIGZFCS-IQJVSQKQSA-N. The full InChI is InChI=1S/C21H27F3N4/c1-2-14(3-4-20(25)21(22,23)24)16-11-15-5-8-27-13-18(15)19(12-16)28-17-6-9-26-10-7-17/h3-5,11-13,17,26-28H,2,6-10,25H2,1H3/b14-3+,20-4-.
What are the key properties of 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine?
6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine has a molecular weight of 392.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E,5Z)-6-amino-7,7,7-trifluorohepta-3,5-dien-3-yl]-N-piperidin-4-yl-2,3-dihydroisoquinolin-8-amine is sourced from PubChem (CID 89085398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).