5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine

C27H27F3N4OS — CID 164878058

IUPAC5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine
SMILESNc1ccc(C(F)(F)F)cn1.Nc1nccc2c(-c3ccc(S(=O)C4CCCCC4)cc3)cccc12
InChIInChI=1S/C21H22N2OS.C6H5F3N2/c22-21-20-8-4-7-18(19(20)13-14-23-21)15-9-11-17(12-10-15)25(24)16-5-2-1-3-6-16;7-6(8,9)4-1-2-5(10)11-3-4/h4,7-14,16H,1-3,5-6H2,(H2,22,23);1-3H,(H2,10,11)
InChIKeyZNGVNGVRMPZURI-UHFFFAOYSA-N
MW512.60 g/mol
LogP6.61
Rot. Bonds3

About 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine

5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine (PubChem CID 164878058) has the molecular formula C27H27F3N4OS and a molecular weight of 512.60 g/mol. Its IUPAC name is 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine
PubChem CID164878058
Molecular FormulaC27H27F3N4OS
Molecular Weight512.60 g/mol
Exact Mass512.19
IUPAC Name5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine
SMILESNc1ccc(C(F)(F)F)cn1.Nc1nccc2c(-c3ccc(S(=O)C4CCCCC4)cc3)cccc12
InChIInChI=1S/C21H22N2OS.C6H5F3N2/c22-21-20-8-4-7-18(19(20)13-14-23-21)15-9-11-17(12-10-15)25(24)16-5-2-1-3-6-16;7-6(8,9)4-1-2-5(10)11-3-4/h4,7-14,16H,1-3,5-6H2,(H2,22,23);1-3H,(H2,10,11)
InChIKeyZNGVNGVRMPZURI-UHFFFAOYSA-N
XLogP6.61
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine (CID 164878058) is 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine is Nc1ccc(C(F)(F)F)cn1.Nc1nccc2c(-c3ccc(S(=O)C4CCCCC4)cc3)cccc12.
What is the InChIKey of 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is ZNGVNGVRMPZURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS.C6H5F3N2/c22-21-20-8-4-7-18(19(20)13-14-23-21)15-9-11-17(12-10-15)25(24)16-5-2-1-3-6-16;7-6(8,9)4-1-2-5(10)11-3-4/h4,7-14,16H,1-3,5-6H2,(H2,22,23);1-3H,(H2,10,11).
What are the key properties of 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine?
5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 512.60 g/mol, XLogP of 6.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylsulfinylphenyl)isoquinolin-1-amine;5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 164878058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).