N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine

C22H20Cl2FN3 — CID 143638761

IUPACN-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine
SMILESC=C(NC1CCN(c2ccnc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1F
InChIInChI=1S/C22H20Cl2FN3/c1-14(17-3-2-4-19(24)22(17)25)27-16-8-11-28(12-9-16)21-7-10-26-20-6-5-15(23)13-18(20)21/h2-7,10,13,16,27H,1,8-9,11-12H2
InChIKeyQOELUHHJZJNOCG-UHFFFAOYSA-N
MW416.33 g/mol
LogP5.91
Rot. Bonds4

About N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine

N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine (PubChem CID 143638761) has the molecular formula C22H20Cl2FN3 and a molecular weight of 416.33 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine
PubChem CID143638761
Molecular FormulaC22H20Cl2FN3
Molecular Weight416.33 g/mol
Exact Mass415.10
IUPAC NameN-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine
SMILESC=C(NC1CCN(c2ccnc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1F
InChIInChI=1S/C22H20Cl2FN3/c1-14(17-3-2-4-19(24)22(17)25)27-16-8-11-28(12-9-16)21-7-10-26-20-6-5-15(23)13-18(20)21/h2-7,10,13,16,27H,1,8-9,11-12H2
InChIKeyQOELUHHJZJNOCG-UHFFFAOYSA-N
XLogP5.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine?
The IUPAC name of N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine (CID 143638761) is N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine is C=C(NC1CCN(c2ccnc3ccc(Cl)cc23)CC1)c1cccc(Cl)c1F.
What is the InChIKey of N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine?
The InChIKey is QOELUHHJZJNOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FN3/c1-14(17-3-2-4-19(24)22(17)25)27-16-8-11-28(12-9-16)21-7-10-26-20-6-5-15(23)13-18(20)21/h2-7,10,13,16,27H,1,8-9,11-12H2.
What are the key properties of N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine?
N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine has a molecular weight of 416.33 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluorophenyl)ethenyl]-1-(6-chloroquinolin-4-yl)piperidin-4-amine is sourced from PubChem (CID 143638761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).