4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline

C22H19ClF3N3 — CID 68660997

IUPAC4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline
SMILESCC1(C)NCC(c2ccc(Cl)cc2)c2ccc(-c3cnc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C22H19ClF3N3/c1-21(2)18-9-14(19-11-28-20(12-27-19)22(24,25)26)5-8-16(18)17(10-29-21)13-3-6-15(23)7-4-13/h3-9,11-12,17,29H,10H2,1-2H3
InChIKeyHZPNLSFQNAKABD-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.79
Rot. Bonds2

About 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline

4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline (PubChem CID 68660997) has the molecular formula C22H19ClF3N3 and a molecular weight of 417.86 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline
PubChem CID68660997
Molecular FormulaC22H19ClF3N3
Molecular Weight417.86 g/mol
Exact Mass417.12
IUPAC Name4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline
SMILESCC1(C)NCC(c2ccc(Cl)cc2)c2ccc(-c3cnc(C(F)(F)F)cn3)cc21
InChIInChI=1S/C22H19ClF3N3/c1-21(2)18-9-14(19-11-28-20(12-27-19)22(24,25)26)5-8-16(18)17(10-29-21)13-3-6-15(23)7-4-13/h3-9,11-12,17,29H,10H2,1-2H3
InChIKeyHZPNLSFQNAKABD-UHFFFAOYSA-N
XLogP5.79
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline (CID 68660997) is 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline is CC1(C)NCC(c2ccc(Cl)cc2)c2ccc(-c3cnc(C(F)(F)F)cn3)cc21.
What is the InChIKey of 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline?
The InChIKey is HZPNLSFQNAKABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3/c1-21(2)18-9-14(19-11-28-20(12-27-19)22(24,25)26)5-8-16(18)17(10-29-21)13-3-6-15(23)7-4-13/h3-9,11-12,17,29H,10H2,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline?
4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline has a molecular weight of 417.86 g/mol, XLogP of 5.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,1-dimethyl-7-[5-(trifluoromethyl)pyrazin-2-yl]-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 68660997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).