ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

C22H30F2N4O2 — CID 145200374

IUPACethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC.Cc1ccc(COC(=O)N2CCC(CNc3cnc(C)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C20H24F2N4O2.C2H6/c1-14-3-5-16(6-4-14)12-28-19(27)26-8-7-17(20(21,22)13-26)10-25-18-11-23-15(2)9-24-18;1-2/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,24,25);1-2H3
InChIKeyVIAXBBGEZHNBID-UHFFFAOYSA-N
MW420.50 g/mol
LogP4.83
Rot. Bonds5

About ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate

ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 145200374) has the molecular formula C22H30F2N4O2 and a molecular weight of 420.50 g/mol. Its IUPAC name is ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID145200374
Molecular FormulaC22H30F2N4O2
Molecular Weight420.50 g/mol
Exact Mass420.23
IUPAC Nameethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCC.Cc1ccc(COC(=O)N2CCC(CNc3cnc(C)cn3)C(F)(F)C2)cc1
InChIInChI=1S/C20H24F2N4O2.C2H6/c1-14-3-5-16(6-4-14)12-28-19(27)26-8-7-17(20(21,22)13-26)10-25-18-11-23-15(2)9-24-18;1-2/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,24,25);1-2H3
InChIKeyVIAXBBGEZHNBID-UHFFFAOYSA-N
XLogP4.83
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

Rislenemdaz
CID 11394238
Benzyl 4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 9967123
1-Piperidinecarboxylic acid, 3-fluoro-4-((2-pyrimidinylamino)methyl)-, (4-methylphenyl)methyl ester, (3R,4S)-
CID 11462488
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrazin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107570
(4-ethylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543785
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 139530278
(4-methylphenyl)methyl (3S,4R)-3-(18F)fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 60143318
(4-methylphenyl)methyl (3S,4S)-3-(18F)fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 60166006
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 124107504
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyridin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542324
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542560

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate (CID 145200374) is ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is CC.Cc1ccc(COC(=O)N2CCC(CNc3cnc(C)cn3)C(F)(F)C2)cc1.
What is the InChIKey of ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is VIAXBBGEZHNBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2.C2H6/c1-14-3-5-16(6-4-14)12-28-19(27)26-8-7-17(20(21,22)13-26)10-25-18-11-23-15(2)9-24-18;1-2/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H,24,25);1-2H3.
What are the key properties of ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate?
ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 420.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylphenyl)methyl 3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 145200374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).