N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine

C27H25ClFN3 — CID 44532472

IUPACN-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine
SMILESFc1ccc(Nc2ccnc3cc(-c4cccc(CN5CCCCC5)c4)ccc23)c(Cl)c1
InChIInChI=1S/C27H25ClFN3/c28-24-17-22(29)8-10-26(24)31-25-11-12-30-27-16-21(7-9-23(25)27)20-6-4-5-19(15-20)18-32-13-2-1-3-14-32/h4-12,15-17H,1-3,13-14,18H2,(H,30,31)
InChIKeyAYAKYRPJCQZBLG-UHFFFAOYSA-N
MW445.97 g/mol
LogP7.42
Rot. Bonds5

About N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine

N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine (PubChem CID 44532472) has the molecular formula C27H25ClFN3 and a molecular weight of 445.97 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine
PubChem CID44532472
Molecular FormulaC27H25ClFN3
Molecular Weight445.97 g/mol
Exact Mass445.17
IUPAC NameN-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine
SMILESFc1ccc(Nc2ccnc3cc(-c4cccc(CN5CCCCC5)c4)ccc23)c(Cl)c1
InChIInChI=1S/C27H25ClFN3/c28-24-17-22(29)8-10-26(24)31-25-11-12-30-27-16-21(7-9-23(25)27)20-6-4-5-19(15-20)18-32-13-2-1-3-14-32/h4-12,15-17H,1-3,13-14,18H2,(H,30,31)
InChIKeyAYAKYRPJCQZBLG-UHFFFAOYSA-N
XLogP7.42
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.97
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine (CID 44532472) is N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine is Fc1ccc(Nc2ccnc3cc(-c4cccc(CN5CCCCC5)c4)ccc23)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine?
The InChIKey is AYAKYRPJCQZBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3/c28-24-17-22(29)8-10-26(24)31-25-11-12-30-27-16-21(7-9-23(25)27)20-6-4-5-19(15-20)18-32-13-2-1-3-14-32/h4-12,15-17H,1-3,13-14,18H2,(H,30,31).
What are the key properties of N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine?
N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine has a molecular weight of 445.97 g/mol, XLogP of 7.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-7-[3-(piperidin-1-ylmethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 44532472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).