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

C23H17ClF3N3 — CID 20636395

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCc1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2c1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H17ClF3N3/c1-14-20(11-15-9-10-21(24)28-13-15)18-7-2-3-8-19(18)22(29-14)30-17-6-4-5-16(12-17)23(25,26)27/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyTUGWVDYXVBKWSN-UHFFFAOYSA-N
MW427.86 g/mol
LogP6.94
Rot. Bonds4

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

4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (PubChem CID 20636395) has the molecular formula C23H17ClF3N3 and a molecular weight of 427.86 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
PubChem CID20636395
Molecular FormulaC23H17ClF3N3
Molecular Weight427.86 g/mol
Exact Mass427.11
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine
SMILESCc1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2c1Cc1ccc(Cl)nc1
InChIInChI=1S/C23H17ClF3N3/c1-14-20(11-15-9-10-21(24)28-13-15)18-7-2-3-8-19(18)22(29-14)30-17-6-4-5-16(12-17)23(25,26)27/h2-10,12-13H,11H2,1H3,(H,29,30)
InChIKeyTUGWVDYXVBKWSN-UHFFFAOYSA-N
XLogP6.94
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.86
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine (CID 20636395) is 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is Cc1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2c1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
The InChIKey is TUGWVDYXVBKWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N3/c1-14-20(11-15-9-10-21(24)28-13-15)18-7-2-3-8-19(18)22(29-14)30-17-6-4-5-16(12-17)23(25,26)27/h2-10,12-13H,11H2,1H3,(H,29,30).
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine?
4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine has a molecular weight of 427.86 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-3-methyl-N-[3-(trifluoromethyl)phenyl]isoquinolin-1-amine is sourced from PubChem (CID 20636395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).