tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

C29H34F2N4O4 — CID 139402208

IUPACtert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3cccc(OC(F)F)c3)n2)CC1
InChIInChI=1S/C29H34F2N4O4/c1-29(2,3)39-27(36)20-37-19-21-12-14-34(15-13-21)25-17-32-18-26(33-25)35(22-8-5-4-6-9-22)23-10-7-11-24(16-23)38-28(30)31/h4-11,16-18,21,28H,12-15,19-20H2,1-3H3
InChIKeyRGUAHQZFOLJSAT-UHFFFAOYSA-N
MW540.61 g/mol
LogP6.12
Rot. Bonds10

About tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (PubChem CID 139402208) has the molecular formula C29H34F2N4O4 and a molecular weight of 540.61 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
PubChem CID139402208
Molecular FormulaC29H34F2N4O4
Molecular Weight540.61 g/mol
Exact Mass540.25
IUPAC Nametert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3cccc(OC(F)F)c3)n2)CC1
InChIInChI=1S/C29H34F2N4O4/c1-29(2,3)39-27(36)20-37-19-21-12-14-34(15-13-21)25-17-32-18-26(33-25)35(22-8-5-4-6-9-22)23-10-7-11-24(16-23)38-28(30)31/h4-11,16-18,21,28H,12-15,19-20H2,1-3H3
InChIKeyRGUAHQZFOLJSAT-UHFFFAOYSA-N
XLogP6.12
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate with MolForge

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Related Compounds

tert-butyl 2-[[1-[6-(N-(4-methoxyphenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402198
tert-butyl 2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;4-(difluoromethoxy)aniline;4-(difluoromethoxy)-N-phenylaniline;2-[[1-[6-(N-[4-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;hydroiodide
CID 158443104
2-[[1-[6-(N-(3-fluorophenyl)anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid
CID 139402131
tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
CID 139402152
2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohexyl]methoxy]acetic acid
CID 158975082
ethyl 2-[[4-[6-(N-phenylanilino)pyrazin-2-yl]cyclohex-3-en-1-yl]methoxy]acetate
CID 139402195
tert-butyl N-methyl-N-[[1-(6-methylpyrazin-2-yl)piperidin-4-yl]methyl]carbamate
CID 133470232
tert-butyl 2-[[4-[(5-ethoxy-3,4-diphenylpyrazol-1-yl)methyl]cyclohexyl]methoxy]acetate
CID 67385359
tert-butyl 2-(cyclopentylmethoxy)acetate
CID 174164235
tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(difluoromethoxy)anilino]acetate
CID 59029315
2-bromopyridine;tert-butyl 2-[[4-fluoro-1-[6-(4-fluoro-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate;2-[[4-fluoro-1-[6-(4-fluoro-N-pyridin-2-ylanilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetic acid;N-(4-fluorophenyl)pyridin-2-amine;molecular iodine
CID 159793515
3-(difluoromethoxy)-N-methyl-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
CID 96581020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate (CID 139402208) is tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is CC(C)(C)OC(=O)COCC1CCN(c2cncc(N(c3ccccc3)c3cccc(OC(F)F)c3)n2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
The InChIKey is RGUAHQZFOLJSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N4O4/c1-29(2,3)39-27(36)20-37-19-21-12-14-34(15-13-21)25-17-32-18-26(33-25)35(22-8-5-4-6-9-22)23-10-7-11-24(16-23)38-28(30)31/h4-11,16-18,21,28H,12-15,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate has a molecular weight of 540.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139402208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).