2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide

C18H16F4N6O — CID 133440250

IUPAC2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide
SMILESO=C(NC1CN(c2ncnc3nc[nH]c23)CCC1c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H16F4N6O/c19-11-3-1-10(2-4-11)12-5-6-28(7-13(12)27-17(29)18(20,21)22)16-14-15(24-8-23-14)25-9-26-16/h1-4,8-9,12-13H,5-7H2,(H,27,29)(H,23,24,25,26)
InChIKeyJQQWXDUOWQRXHT-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.53
Rot. Bonds3

About 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide

2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide (PubChem CID 133440250) has the molecular formula C18H16F4N6O and a molecular weight of 408.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide
PubChem CID133440250
Molecular FormulaC18H16F4N6O
Molecular Weight408.36 g/mol
Exact Mass408.13
IUPAC Name2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide
SMILESO=C(NC1CN(c2ncnc3nc[nH]c23)CCC1c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H16F4N6O/c19-11-3-1-10(2-4-11)12-5-6-28(7-13(12)27-17(29)18(20,21)22)16-14-15(24-8-23-14)25-9-26-16/h1-4,8-9,12-13H,5-7H2,(H,27,29)(H,23,24,25,26)
InChIKeyJQQWXDUOWQRXHT-UHFFFAOYSA-N
XLogP2.53
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(5-methylpyrimidin-2-yl)piperidin-3-yl]acetamide
CID 133440290
N-[1-(5-bromo-2-pyridinyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440255
2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]piperidin-3-yl]acetamide
CID 133440300
2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(2-hydroxyacetyl)piperidin-3-yl]acetamide
CID 84597675
N-[1-(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440214
N-[1-(2-acetyl-3-fluorophenyl)-4-(4-fluorophenyl)piperidin-3-yl]-2,2,2-trifluoroacetamide
CID 133440232
tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
CID 133380916
6-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-7H-purine
CID 94022802
6-(4-chloropiperidin-1-yl)-7H-purine
CID 63388487
(3R)-N-(3-fluorophenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921094
(E)-4,4-dimethyl-N-[1-(7H-purin-6-yl)piperidin-4-yl]pent-2-enamide
CID 75533505
N-methyl-1-(7H-purin-6-yl)piperidin-3-amine
CID 62545839

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide (CID 133440250) is 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide is O=C(NC1CN(c2ncnc3nc[nH]c23)CCC1c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide?
The InChIKey is JQQWXDUOWQRXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O/c19-11-3-1-10(2-4-11)12-5-6-28(7-13(12)27-17(29)18(20,21)22)16-14-15(24-8-23-14)25-9-26-16/h1-4,8-9,12-13H,5-7H2,(H,27,29)(H,23,24,25,26).
What are the key properties of 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide?
2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide has a molecular weight of 408.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[4-(4-fluorophenyl)-1-(7H-purin-6-yl)piperidin-3-yl]acetamide is sourced from PubChem (CID 133440250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).