4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate

C29H37F2N3O6S — CID 71192369

IUPAC4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H37F2N3O6S/c1-20-18-32(27(35)40-29(2,3)4)15-16-33(20)28(36)39-19-24-9-6-10-26(21-7-5-8-23(31)17-21)34(24)41(37,38)25-13-11-22(30)12-14-25/h5,7-8,11-14,17,20,24,26H,6,9-10,15-16,18-19H2,1-4H3/t20?,24-,26+/m1/s1
InChIKeyQGPSTNNVTQCINV-SAVHNWAZSA-N
MW593.69 g/mol
LogP5.33
Rot. Bonds5

About 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate

4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate (PubChem CID 71192369) has the molecular formula C29H37F2N3O6S and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate
PubChem CID71192369
Molecular FormulaC29H37F2N3O6S
Molecular Weight593.69 g/mol
Exact Mass593.24
IUPAC Name4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C29H37F2N3O6S/c1-20-18-32(27(35)40-29(2,3)4)15-16-33(20)28(36)39-19-24-9-6-10-26(21-7-5-8-23(31)17-21)34(24)41(37,38)25-13-11-22(30)12-14-25/h5,7-8,11-14,17,20,24,26H,6,9-10,15-16,18-19H2,1-4H3/t20?,24-,26+/m1/s1
InChIKeyQGPSTNNVTQCINV-SAVHNWAZSA-N
XLogP5.33
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate
CID 58850360
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
CID 58850315
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 158040753
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate (CID 71192369) is 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate?
The InChIKey is QGPSTNNVTQCINV-SAVHNWAZSA-N. The full InChI is InChI=1S/C29H37F2N3O6S/c1-20-18-32(27(35)40-29(2,3)4)15-16-33(20)28(36)39-19-24-9-6-10-26(21-7-5-8-23(31)17-21)34(24)41(37,38)25-13-11-22(30)12-14-25/h5,7-8,11-14,17,20,24,26H,6,9-10,15-16,18-19H2,1-4H3/t20?,24-,26+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate?
4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate has a molecular weight of 593.69 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl] 2-methylpiperazine-1,4-dicarboxylate is sourced from PubChem (CID 71192369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).