2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide

C22H28F2N6O2 — CID 172882295

IUPAC2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CCN(c3cc(N4CCC(F)(F)CC4)ncn3)CC2)c1
InChIInChI=1S/C22H28F2N6O2/c1-32-18-4-2-3-17(13-18)27-21(31)15-28-9-11-30(12-10-28)20-14-19(25-16-26-20)29-7-5-22(23,24)6-8-29/h2-4,13-14,16H,5-12,15H2,1H3,(H,27,31)
InChIKeyZBZMECWTZHTDQW-UHFFFAOYSA-N
MW446.50 g/mol
LogP2.48
Rot. Bonds6

About 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide

2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 172882295) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID172882295
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)CN2CCN(c3cc(N4CCC(F)(F)CC4)ncn3)CC2)c1
InChIInChI=1S/C22H28F2N6O2/c1-32-18-4-2-3-17(13-18)27-21(31)15-28-9-11-30(12-10-28)20-14-19(25-16-26-20)29-7-5-22(23,24)6-8-29/h2-4,13-14,16H,5-12,15H2,1H3,(H,27,31)
InChIKeyZBZMECWTZHTDQW-UHFFFAOYSA-N
XLogP2.48
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 5014292
N-(3-methoxyphenyl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18167873
N-(4-fluorophenyl)-2-[4-[2-(3-methoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 7336695
N-(3-methoxyphenyl)-2-(4-methylpiperazin-1-yl)acetamide;hydrochloride
CID 2958479
2-(azocan-1-yl)-N-(3-methoxyphenyl)acetamide
CID 8583685
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 1443713
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 26382499
N-(3,5-dimethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 15995513
N-(3-bromophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]acetamide
CID 2698418
2-[4-(3-methoxyphenyl)piperazin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698408
2-(3-hydroxy-3-methylpyrrolidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 103728804
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 36875241

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide (CID 172882295) is 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CN2CCN(c3cc(N4CCC(F)(F)CC4)ncn3)CC2)c1.
What is the InChIKey of 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is ZBZMECWTZHTDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-32-18-4-2-3-17(13-18)27-21(31)15-28-9-11-30(12-10-28)20-14-19(25-16-26-20)29-7-5-22(23,24)6-8-29/h2-4,13-14,16H,5-12,15H2,1H3,(H,27,31).
What are the key properties of 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide?
2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 446.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 172882295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).