tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

C28H32ClFN4O3 — CID 139402152

IUPACtert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C28H32ClFN4O3/c1-27(2,3)37-26(35)19-36-20-28(30)13-15-33(16-14-28)24-17-31-18-25(32-24)34(22-7-5-4-6-8-22)23-11-9-21(29)10-12-23/h4-12,17-18H,13-16,19-20H2,1-3H3
InChIKeyOMBWKYDHNZLABB-UHFFFAOYSA-N
MW527.04 g/mol
LogP6.27
Rot. Bonds8

About tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (PubChem CID 139402152) has the molecular formula C28H32ClFN4O3 and a molecular weight of 527.04 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
PubChem CID139402152
Molecular FormulaC28H32ClFN4O3
Molecular Weight527.04 g/mol
Exact Mass526.21
IUPAC Nametert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate
SMILESCC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C28H32ClFN4O3/c1-27(2,3)37-26(35)19-36-20-28(30)13-15-33(16-14-28)24-17-31-18-25(32-24)34(22-7-5-4-6-8-22)23-11-9-21(29)10-12-23/h4-12,17-18H,13-16,19-20H2,1-3H3
InChIKeyOMBWKYDHNZLABB-UHFFFAOYSA-N
XLogP6.27
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.04
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-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
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
tert-butyl 2-[[1-[6-(N-[3-(difluoromethoxy)phenyl]anilino)pyrazin-2-yl]piperidin-4-yl]methoxy]acetate
CID 139402208
tert-butyl 2-[[1-(4-chlorophenyl)cyclobutyl]methoxy]acetate
CID 66685725
tert-butyl 4-(6-chloropyrazin-2-yl)piperazine-1-carboxylate;2,6-dichloropyrazine
CID 87578550
tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
CID 139840287
tert-butyl 4-[6-[5-[(3,5-dichlorophenyl)sulfonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]indol-1-yl]pyrazin-2-yl]piperazine-1-carboxylate
CID 59277456
tert-butyl N-(4-chlorophenyl)-N-[6-(1-methylbenzimidazol-2-yl)pyrazin-2-yl]carbamate
CID 59570673
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl 4-(chlorooxymethyl)-4-fluoropiperidine-1-carboxylate
CID 70885046
benzene;tert-butyl 2-ethoxyacetate
CID 174357524
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate (CID 139402152) is tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is CC(C)(C)OC(=O)COCC1(F)CCN(c2cncc(N(c3ccccc3)c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
The InChIKey is OMBWKYDHNZLABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O3/c1-27(2,3)37-26(35)19-36-20-28(30)13-15-33(16-14-28)24-17-31-18-25(32-24)34(22-7-5-4-6-8-22)23-11-9-21(29)10-12-23/h4-12,17-18H,13-16,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate has a molecular weight of 527.04 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[6-(N-(4-chlorophenyl)anilino)pyrazin-2-yl]-4-fluoropiperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 139402152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).