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

C54H74F12N6O9 — CID 160539998

IUPACtert-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
SMILESCc1ccc(C=O)c(C2CCN(CC(=O)OC(C)(C)C)CC2)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C2CCN(CC(=O)OC(C)(C)C)CC2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C27H37F6N3O4.C19H27NO3.C8H10F6N2O2/c1-18-5-6-20(21(15-18)19-7-9-34(10-8-19)17-22(37)40-25(2,3)4)16-35-11-13-36(14-12-35)24(38)39-23(26(28,29)30)27(31,32)33;1-14-5-6-16(13-21)17(11-14)15-7-9-20(10-8-15)12-18(22)23-19(2,3)4;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5-6,15,19,23H,7-14,16-17H2,1-4H3;5-6,11,13,15H,7-10,12H2,1-4H3;5,15H,1-4H2
InChIKeyQWQSVHBASBDURH-UHFFFAOYSA-N
MW1179.19 g/mol
LogP10.11
Rot. Bonds11

About 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

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 (PubChem CID 160539998) has the molecular formula C54H74F12N6O9 and a molecular weight of 1179.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160539998
Molecular FormulaC54H74F12N6O9
Molecular Weight1179.19 g/mol
Exact Mass1178.53
IUPAC Nametert-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
SMILESCc1ccc(C=O)c(C2CCN(CC(=O)OC(C)(C)C)CC2)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C2CCN(CC(=O)OC(C)(C)C)CC2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1
InChIInChI=1S/C27H37F6N3O4.C19H27NO3.C8H10F6N2O2/c1-18-5-6-20(21(15-18)19-7-9-34(10-8-19)17-22(37)40-25(2,3)4)16-35-11-13-36(14-12-35)24(38)39-23(26(28,29)30)27(31,32)33;1-14-5-6-16(13-21)17(11-14)15-7-9-20(10-8-15)12-18(22)23-19(2,3)4;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5-6,15,19,23H,7-14,16-17H2,1-4H3;5-6,11,13,15H,7-10,12H2,1-4H3;5,15H,1-4H2
InChIKeyQWQSVHBASBDURH-UHFFFAOYSA-N
XLogP10.11
TPSA150.50 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.19
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[[4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]phenyl]methyl]piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]phenyl]methyl]piperazine-1-carboxylate
CID 158332733
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134365443
tert-butyl 2-[4-(2-formyl-5-methylphenyl)piperazin-1-yl]acetate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-methyl-2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 160713705
tert-butyl 4-[[2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-4-methylbenzaldehyde
CID 158172946
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]phenyl]methyl]piperazine-1-carboxylate
CID 122549424
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[4-(dimethylcarbamoyl)piperidin-1-yl]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 122549383
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
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
carbon dioxide;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(4-chloro-2-cyclopentylphenyl)methyl]piperazine-1-carboxylate
CID 160735510
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CID 134507789
(2S)-4-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylic acid
CID 134349113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(C=O)c(C2CCN(CC(=O)OC(C)(C)C)CC2)c1.Cc1ccc(CN2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)c(C2CCN(CC(=O)OC(C)(C)C)CC2)c1.O=C(OC(C(F)(F)F)C(F)(F)F)N1CCNCC1.
What is the InChIKey of 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?
The InChIKey is QWQSVHBASBDURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F6N3O4.C19H27NO3.C8H10F6N2O2/c1-18-5-6-20(21(15-18)19-7-9-34(10-8-19)17-22(37)40-25(2,3)4)16-35-11-13-36(14-12-35)24(38)39-23(26(28,29)30)27(31,32)33;1-14-5-6-16(13-21)17(11-14)15-7-9-20(10-8-15)12-18(22)23-19(2,3)4;9-7(10,11)5(8(12,13)14)18-6(17)16-3-1-15-2-4-16/h5-6,15,19,23H,7-14,16-17H2,1-4H3;5-6,11,13,15H,7-10,12H2,1-4H3;5,15H,1-4H2.
What are the key properties of 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?
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 has a molecular weight of 1179.19 g/mol, XLogP of 10.11, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160539998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).