tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate

C22H29FN4O2 — CID 156875468

IUPACtert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(Nc2nccnc2Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29FN4O2/c1-15-13-18(9-12-27(15)21(28)29-22(2,3)4)26-20-19(24-10-11-25-20)14-16-5-7-17(23)8-6-16/h5-8,10-11,15,18H,9,12-14H2,1-4H3,(H,25,26)
InChIKeyHXCAKLJZOGMQPT-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.41
Rot. Bonds4

About tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate

tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 156875468) has the molecular formula C22H29FN4O2 and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate
PubChem CID156875468
Molecular FormulaC22H29FN4O2
Molecular Weight400.50 g/mol
Exact Mass400.23
IUPAC Nametert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(Nc2nccnc2Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H29FN4O2/c1-15-13-18(9-12-27(15)21(28)29-22(2,3)4)26-20-19(24-10-11-25-20)14-16-5-7-17(23)8-6-16/h5-8,10-11,15,18H,9,12-14H2,1-4H3,(H,25,26)
InChIKeyHXCAKLJZOGMQPT-UHFFFAOYSA-N
XLogP4.41
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R,4R)-1,2-dimethylpiperidin-4-yl]-3-[(4-fluorophenyl)methyl]pyrazin-2-amine
CID 156875168
tert-butyl 4-(2-aminoanilino)-2-methylpiperidine-1-carboxylate
CID 118209044
tert-butyl 4-(1H-imidazol-2-ylmethylamino)-2-methylpiperidine-1-carboxylate
CID 107095228
tert-butyl 2-methyl-4-[(1-methylimidazol-2-yl)methylamino]piperidine-1-carboxylate
CID 107095292
tert-butyl 2-methyl-4-(1H-pyrazol-4-ylmethylamino)piperidine-1-carboxylate
CID 166514038
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
tert-butyl (2S,4R)-4-[[2,2-dimethyl-3-[[3-(trifluoromethoxy)-2-pyridinyl]oxy]propanoyl]amino]-2-methylpiperidine-1-carboxylate
CID 146402244
tert-butyl 2-methyl-4-[1-(1H-pyrazol-5-yl)ethylamino]piperidine-1-carboxylate
CID 107255144
tert-butyl (3R,4R)-4-[[6-[(4-fluorophenyl)methyl]-3-methyl-1,2,4-triazin-5-yl]amino]-3-methylpiperidine-1-carboxylate
CID 156875232
tert-butyl 4-(cycloheptylamino)-2-methylpiperidine-1-carboxylate
CID 107094439
tert-butyl 4-[[3-[2-(4-fluorophenyl)propan-2-yl]-2-pyridinyl]methylamino]piperidine-1-carboxylate
CID 67272145
tert-butyl 4-[(1-ethenylpyrazol-4-yl)methylamino]-2-methylpiperidine-1-carboxylate
CID 107095221

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate (CID 156875468) is tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate is CC1CC(Nc2nccnc2Cc2ccc(F)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
The InChIKey is HXCAKLJZOGMQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2/c1-15-13-18(9-12-27(15)21(28)29-22(2,3)4)26-20-19(24-10-11-25-20)14-16-5-7-17(23)8-6-16/h5-8,10-11,15,18H,9,12-14H2,1-4H3,(H,25,26).
What are the key properties of tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate?
tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[(4-fluorophenyl)methyl]pyrazin-2-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 156875468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).