N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine

C24H19ClF3N3 — CID 10160544

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine
SMILESCc1ccc(CCc2cnc(Nc3cc(Cl)cc(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C24H19ClF3N3/c1-15-6-7-16(13-29-15)8-9-17-14-30-23(22-5-3-2-4-21(17)22)31-20-11-18(24(26,27)28)10-19(25)12-20/h2-7,10-14H,8-9H2,1H3,(H,30,31)
InChIKeyGOSBTYXBUVVKSU-UHFFFAOYSA-N
MW441.88 g/mol
LogP7.14
Rot. Bonds5

About N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine

N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine (PubChem CID 10160544) has the molecular formula C24H19ClF3N3 and a molecular weight of 441.88 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine
PubChem CID10160544
Molecular FormulaC24H19ClF3N3
Molecular Weight441.88 g/mol
Exact Mass441.12
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine
SMILESCc1ccc(CCc2cnc(Nc3cc(Cl)cc(C(F)(F)F)c3)c3ccccc23)cn1
InChIInChI=1S/C24H19ClF3N3/c1-15-6-7-16(13-29-15)8-9-17-14-30-23(22-5-3-2-4-21(17)22)31-20-11-18(24(26,27)28)10-19(25)12-20/h2-7,10-14H,8-9H2,1H3,(H,30,31)
InChIKeyGOSBTYXBUVVKSU-UHFFFAOYSA-N
XLogP7.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.88
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine (CID 10160544) is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine is Cc1ccc(CCc2cnc(Nc3cc(Cl)cc(C(F)(F)F)c3)c3ccccc23)cn1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine?
The InChIKey is GOSBTYXBUVVKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3/c1-15-6-7-16(13-29-15)8-9-17-14-30-23(22-5-3-2-4-21(17)22)31-20-11-18(24(26,27)28)10-19(25)12-20/h2-7,10-14H,8-9H2,1H3,(H,30,31).
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine?
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine has a molecular weight of 441.88 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-[2-(6-methyl-3-pyridinyl)ethyl]isoquinolin-1-amine is sourced from PubChem (CID 10160544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).