N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide

C29H23ClF3N7O — CID 135156203

IUPACN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1
InChIInChI=1S/C29H23ClF3N7O/c30-22-9-5-4-8-21(22)25-38-24-26(39-14-12-19(13-15-39)37-28(41)18-6-2-1-3-7-18)35-17-36-27(24)40(25)20-10-11-23(34-16-20)29(31,32)33/h1-11,16-17,19H,12-15H2,(H,37,41)
InChIKeyYKMSLVSWVSGQGM-UHFFFAOYSA-N
MW578.00 g/mol
LogP5.95
Rot. Bonds5

About N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide

N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide (PubChem CID 135156203) has the molecular formula C29H23ClF3N7O and a molecular weight of 578.00 g/mol. Its IUPAC name is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide
PubChem CID135156203
Molecular FormulaC29H23ClF3N7O
Molecular Weight578.00 g/mol
Exact Mass577.16
IUPAC NameN-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1
InChIInChI=1S/C29H23ClF3N7O/c30-22-9-5-4-8-21(22)25-38-24-26(39-14-12-19(13-15-39)37-28(41)18-6-2-1-3-7-18)35-17-36-27(24)40(25)20-10-11-23(34-16-20)29(31,32)33/h1-11,16-17,19H,12-15H2,(H,37,41)
InChIKeyYKMSLVSWVSGQGM-UHFFFAOYSA-N
XLogP5.95
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.00
LogP ≤ 55.95
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-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide (CID 135156203) is N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide is O=C(NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(C(F)(F)F)nc2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide?
The InChIKey is YKMSLVSWVSGQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N7O/c30-22-9-5-4-8-21(22)25-38-24-26(39-14-12-19(13-15-39)37-28(41)18-6-2-1-3-7-18)35-17-36-27(24)40(25)20-10-11-23(34-16-20)29(31,32)33/h1-11,16-17,19H,12-15H2,(H,37,41).
What are the key properties of N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide?
N-[1-[8-(2-chlorophenyl)-9-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide has a molecular weight of 578.00 g/mol, XLogP of 5.95, 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-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 135156203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).