N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide

C26H36F2N6O2 — CID 140942728

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCC1CN(c2cnc(OC(F)F)cn2)CC(C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H36F2N6O2/c1-19-16-33(23-14-31-24(15-30-23)36-25(27)28)17-20(2)34(19)26(35)29-11-8-21-9-12-32(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21,25H,8-13,16-18H2,1-2H3,(H,29,35)
InChIKeyMRAHHGKQTHPXDX-UHFFFAOYSA-N
MW502.61 g/mol
LogP3.99
Rot. Bonds8

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 140942728) has the molecular formula C26H36F2N6O2 and a molecular weight of 502.61 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID140942728
Molecular FormulaC26H36F2N6O2
Molecular Weight502.61 g/mol
Exact Mass502.29
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCC1CN(c2cnc(OC(F)F)cn2)CC(C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H36F2N6O2/c1-19-16-33(23-14-31-24(15-30-23)36-25(27)28)17-20(2)34(19)26(35)29-11-8-21-9-12-32(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21,25H,8-13,16-18H2,1-2H3,(H,29,35)
InChIKeyMRAHHGKQTHPXDX-UHFFFAOYSA-N
XLogP3.99
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-methoxypyrazin-2-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942757
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 129105247
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(6-methoxypyridazin-3-yl)-2,6-dimethylpiperazine-1-carboxamide
CID 140942729
(2R,6R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[6-(trifluoromethoxy)pyridazin-3-yl]piperazine-1-carboxamide
CID 129105456
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(2R,6S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2,6-dimethyl-4-[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 163204331
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370276
2-[(3R)-4-[2-(1-benzylpiperidin-4-yl)ethylcarbamoyl]-3-methylpiperazin-1-yl]-N,N-dimethylpyrimidine-5-carboxamide
CID 160537419
(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370273
(2S,6R)-4-(5-cyanopyrimidin-2-yl)-N-[2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethylpiperazine-1-carboxamide
CID 162370290

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide (CID 140942728) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide is CC1CN(c2cnc(OC(F)F)cn2)CC(C)N1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is MRAHHGKQTHPXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2N6O2/c1-19-16-33(23-14-31-24(15-30-23)36-25(27)28)17-20(2)34(19)26(35)29-11-8-21-9-12-32(13-10-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21,25H,8-13,16-18H2,1-2H3,(H,29,35).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrazin-2-yl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 140942728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).