1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

C24H18ClF3N2S — CID 2768135

IUPAC1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2
InChIInChI=1S/C24H18ClF3N2S/c25-18-11-7-16(8-12-18)22-20-4-2-1-3-19(20)21(13-29)23(30-22)31-14-15-5-9-17(10-6-15)24(26,27)28/h5-12H,1-4,14H2
InChIKeyAXGIPEBYFAKTIO-UHFFFAOYSA-N
MW458.94 g/mol
LogP7.46
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (PubChem CID 2768135) has the molecular formula C24H18ClF3N2S and a molecular weight of 458.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
PubChem CID2768135
Molecular FormulaC24H18ClF3N2S
Molecular Weight458.94 g/mol
Exact Mass458.08
IUPAC Name1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILESN#Cc1c(SCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2
InChIInChI=1S/C24H18ClF3N2S/c25-18-11-7-16(8-12-18)22-20-4-2-1-3-19(20)21(13-29)23(30-22)31-14-15-5-9-17(10-6-15)24(26,27)28/h5-12H,1-4,14H2
InChIKeyAXGIPEBYFAKTIO-UHFFFAOYSA-N
XLogP7.46
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.94
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The IUPAC name of 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CID 2768135) is 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is N#Cc1c(SCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The InChIKey is AXGIPEBYFAKTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N2S/c25-18-11-7-16(8-12-18)22-20-4-2-1-3-19(20)21(13-29)23(30-22)31-14-15-5-9-17(10-6-15)24(26,27)28/h5-12H,1-4,14H2.
What are the key properties of 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has a molecular weight of 458.94 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is sourced from PubChem (CID 2768135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).