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

C24H19Cl2F3N6O — CID 71452012

IUPACN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N6O/c25-14-5-7-16(8-6-14)35-20(17-3-1-2-4-18(17)26)33-19-21(30-13-31-22(19)35)34-11-9-15(10-12-34)32-23(36)24(27,28)29/h1-8,13,15H,9-12H2,(H,32,36)
InChIKeyUHAXAQMWKPYYOJ-UHFFFAOYSA-N
MW535.36 g/mol
LogP5.44
Rot. Bonds4

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

N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide (PubChem CID 71452012) has the molecular formula C24H19Cl2F3N6O and a molecular weight of 535.36 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide
PubChem CID71452012
Molecular FormulaC24H19Cl2F3N6O
Molecular Weight535.36 g/mol
Exact Mass534.09
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1)C(F)(F)F
InChIInChI=1S/C24H19Cl2F3N6O/c25-14-5-7-16(8-6-14)35-20(17-3-1-2-4-18(17)26)33-19-21(30-13-31-22(19)35)34-11-9-15(10-12-34)32-23(36)24(27,28)29/h1-8,13,15H,9-12H2,(H,32,36)
InChIKeyUHAXAQMWKPYYOJ-UHFFFAOYSA-N
XLogP5.44
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(9-(4-chlorophenyl)-8-(2-chlorophenyl)-9H-purin-6-yl)-4-ethylaminopiperidine-4-carboxylic acid amide
CID 10052040
Diphenyl purine derivative 2
CID 72713199
Otenabant hydrochloride
CID 16223963
Diphenyl purine derivative 4
CID 72712999
Diphenyl purine derivative 5
CID 72713196
Diphenyl purine derivative 3
CID 72713197
9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190877
Diphenyl purine derivative 1
CID 71714624
N-Desethyl otenabant
CID 10480380
9-(4-chlorophenyl)-N-cyclohexyl-8-(2,4-dichlorophenyl)-9H-purin-6-amine
CID 25190876
8-(2-chlorophenyl)-9-(4-chlorophenyl)-6-(piperidin-1-yl)-9H-purine
CID 25190878
(2-Chlorobenzyl)-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amine
CID 24744107

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide (CID 71452012) is N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide is O=C(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]-2,2,2-trifluoroacetamide?
The InChIKey is UHAXAQMWKPYYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F3N6O/c25-14-5-7-16(8-6-14)35-20(17-3-1-2-4-18(17)26)33-19-21(30-13-31-22(19)35)34-11-9-15(10-12-34)32-23(36)24(27,28)29/h1-8,13,15H,9-12H2,(H,32,36).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide?
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-2,2,2-trifluoroacetamide has a molecular weight of 535.36 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 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]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 71452012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).