N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

C23H19Cl2F3N6O2S — CID 72713633

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C23H19Cl2F3N6O2S/c24-14-5-7-16(8-6-14)34-20(17-3-1-2-4-18(17)25)31-19-21(29-13-30-22(19)34)33-11-9-15(10-12-33)32-37(35,36)23(26,27)28/h1-8,13,15,32H,9-12H2
InChIKeyZKHONUIMXURESB-UHFFFAOYSA-N
MW571.41 g/mol
LogP5.20
Rot. Bonds5

About N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 72713633) has the molecular formula C23H19Cl2F3N6O2S and a molecular weight of 571.41 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID72713633
Molecular FormulaC23H19Cl2F3N6O2S
Molecular Weight571.41 g/mol
Exact Mass570.06
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C23H19Cl2F3N6O2S/c24-14-5-7-16(8-6-14)34-20(17-3-1-2-4-18(17)25)31-19-21(29-13-30-22(19)34)33-11-9-15(10-12-33)32-37(35,36)23(26,27)28/h1-8,13,15,32H,9-12H2
InChIKeyZKHONUIMXURESB-UHFFFAOYSA-N
XLogP5.20
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.41
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide (CID 72713633) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is O=S(=O)(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is ZKHONUIMXURESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2F3N6O2S/c24-14-5-7-16(8-6-14)34-20(17-3-1-2-4-18(17)25)31-19-21(29-13-30-22(19)34)33-11-9-15(10-12-33)32-37(35,36)23(26,27)28/h1-8,13,15,32H,9-12H2.
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 571.41 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 72713633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).