(2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine

C19H32Cl2FN3 — CID 142975497

IUPAC(2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine
SMILESCNC[C@@H](CCN1CC(N2CCC(F)CC2)C1)/C(C)=C/C=C(/Cl)CCl
InChIInChI=1S/C19H32Cl2FN3/c1-15(3-4-17(21)11-20)16(12-23-2)5-8-24-13-19(14-24)25-9-6-18(22)7-10-25/h3-4,16,18-19,23H,5-14H2,1-2H3/b15-3+,17-4+/t16-/m1/s1
InChIKeyYQPFHOZCIQJWLC-ITLCIXPXSA-N
MW392.39 g/mol
LogP3.64
Rot. Bonds9

About (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine

(2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine (PubChem CID 142975497) has the molecular formula C19H32Cl2FN3 and a molecular weight of 392.39 g/mol. Its IUPAC name is (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine
PubChem CID142975497
Molecular FormulaC19H32Cl2FN3
Molecular Weight392.39 g/mol
Exact Mass391.20
IUPAC Name(2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine
SMILESCNC[C@@H](CCN1CC(N2CCC(F)CC2)C1)/C(C)=C/C=C(/Cl)CCl
InChIInChI=1S/C19H32Cl2FN3/c1-15(3-4-17(21)11-20)16(12-23-2)5-8-24-13-19(14-24)25-9-6-18(22)7-10-25/h3-4,16,18-19,23H,5-14H2,1-2H3/b15-3+,17-4+/t16-/m1/s1
InChIKeyYQPFHOZCIQJWLC-ITLCIXPXSA-N
XLogP3.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine?
The IUPAC name of (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine (CID 142975497) is (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine.
What is the SMILES notation for (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine?
The canonical SMILES for (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine is CNC[C@@H](CCN1CC(N2CCC(F)CC2)C1)/C(C)=C/C=C(/Cl)CCl.
What is the InChIKey of (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine?
The InChIKey is YQPFHOZCIQJWLC-ITLCIXPXSA-N. The full InChI is InChI=1S/C19H32Cl2FN3/c1-15(3-4-17(21)11-20)16(12-23-2)5-8-24-13-19(14-24)25-9-6-18(22)7-10-25/h3-4,16,18-19,23H,5-14H2,1-2H3/b15-3+,17-4+/t16-/m1/s1.
What are the key properties of (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine?
(2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine has a molecular weight of 392.39 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5E)-6,7-dichloro-2-[2-[3-(4-fluoropiperidin-1-yl)azetidin-1-yl]ethyl]-N,3-dimethylhepta-3,5-dien-1-amine is sourced from PubChem (CID 142975497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).