tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate

C38H50F8N4O8 — CID 159819109

IUPACtert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)COc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)COc1c(F)cccc1CN1CCNCC1
InChIInChI=1S/C21H25F7N2O5.C17H25FN2O3/c1-19(2,3)35-15(31)12-33-16-13(5-4-6-14(16)22)11-29-7-9-30(10-8-29)18(32)34-17(20(23,24)25)21(26,27)28;1-17(2,3)23-15(21)12-22-16-13(5-4-6-14(16)18)11-20-9-7-19-8-10-20/h4-6,17H,7-12H2,1-3H3;4-6,19H,7-12H2,1-3H3
InChIKeyNLZQMSZMKZEZNI-UHFFFAOYSA-N
MW842.82 g/mol
LogP6.24
Rot. Bonds11

About tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 159819109) has the molecular formula C38H50F8N4O8 and a molecular weight of 842.82 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
PubChem CID159819109
Molecular FormulaC38H50F8N4O8
Molecular Weight842.82 g/mol
Exact Mass842.35
IUPAC Nametert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)COc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)COc1c(F)cccc1CN1CCNCC1
InChIInChI=1S/C21H25F7N2O5.C17H25FN2O3/c1-19(2,3)35-15(31)12-33-16-13(5-4-6-14(16)22)11-29-7-9-30(10-8-29)18(32)34-17(20(23,24)25)21(26,27)28;1-17(2,3)23-15(21)12-22-16-13(5-4-6-14(16)18)11-20-9-7-19-8-10-20/h4-6,17H,7-12H2,1-3H3;4-6,19H,7-12H2,1-3H3
InChIKeyNLZQMSZMKZEZNI-UHFFFAOYSA-N
XLogP6.24
TPSA119.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.82
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]oxyphenyl]methyl]piperazine-1-carboxylate;1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenoxy]cyclopropane-1-carboxylic acid
CID 159307637
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(3-fluoro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656980
4-[2-fluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-ynoic acid;4-[2-fluoro-3-methyl-6-(piperazin-1-ylmethyl)phenyl]-2,2-dimethylbut-3-ynoic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 161108829
tert-butyl 2-[3-(2-formyl-5-methylphenyl)pyrazol-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 158585963
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-(methanesulfonamido)-2-oxoethoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134496407
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperidin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl piperazine-1-carboxylate
CID 160539998
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazol-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 138706610
1-[(3-fluoro-2-methoxyphenyl)methyl]piperazine
CID 82509697
1-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-methylphenyl]cyclopentane-1-carboxylic acid
CID 134365325
1-[[2,3-difluoro-6-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]phenoxy]methyl]cyclopentane-1-carboxylic acid
CID 134496370
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperazine-1-carboxylate
CID 118098574
1-[[4-fluoro-2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-6-isocyanophenoxy]methyl]cyclopropane-1-carboxylic acid;1-[[4-fluoro-2-isocyano-6-(piperazin-1-ylmethyl)phenoxy]methyl]cyclopropane-1-carboxylic acid;1,1,1,3,3,3-hexafluoropropan-2-ol
CID 160853479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate (CID 159819109) is tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)COc1c(F)cccc1CN1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1.CC(C)(C)OC(=O)COc1c(F)cccc1CN1CCNCC1.
What is the InChIKey of tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NLZQMSZMKZEZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F7N2O5.C17H25FN2O3/c1-19(2,3)35-15(31)12-33-16-13(5-4-6-14(16)22)11-29-7-9-30(10-8-29)18(32)34-17(20(23,24)25)21(26,27)28;1-17(2,3)23-15(21)12-22-16-13(5-4-6-14(16)18)11-20-9-7-19-8-10-20/h4-6,17H,7-12H2,1-3H3;4-6,19H,7-12H2,1-3H3.
What are the key properties of tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 842.82 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-6-(piperazin-1-ylmethyl)phenoxy]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[3-fluoro-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 159819109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).