[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate

C32H38FN3O5S — CID 58850315

IUPAC[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2[C@@H](COC(=O)N3CCC(N(C)c4ccccc4)CC3)CCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C32H38FN3O5S/c1-34(26-10-4-3-5-11-26)27-18-20-35(21-19-27)32(37)41-23-28-12-7-13-31(24-8-6-9-25(33)22-24)36(28)42(38,39)30-16-14-29(40-2)15-17-30/h3-6,8-11,14-17,22,27-28,31H,7,12-13,18-21,23H2,1-2H3/t28-,31+/m1/s1
InChIKeyNVTUACXVEULUJB-MVSFAKPFSA-N
MW595.74 g/mol
LogP5.86
Rot. Bonds8

About [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate

[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate (PubChem CID 58850315) has the molecular formula C32H38FN3O5S and a molecular weight of 595.74 g/mol. Its IUPAC name is [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
PubChem CID58850315
Molecular FormulaC32H38FN3O5S
Molecular Weight595.74 g/mol
Exact Mass595.25
IUPAC Name[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2[C@@H](COC(=O)N3CCC(N(C)c4ccccc4)CC3)CCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C32H38FN3O5S/c1-34(26-10-4-3-5-11-26)27-18-20-35(21-19-27)32(37)41-23-28-12-7-13-31(24-8-6-9-25(33)22-24)36(28)42(38,39)30-16-14-29(40-2)15-17-30/h3-6,8-11,14-17,22,27-28,31H,7,12-13,18-21,23H2,1-2H3/t28-,31+/m1/s1
InChIKeyNVTUACXVEULUJB-MVSFAKPFSA-N
XLogP5.86
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 10239441
[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate
CID 58850360
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
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
[(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
1-[2-(3-fluorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 50746973
[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 24770778
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-[2-cyclohexa-1,5-dien-1-ylethyl(methyl)amino]piperidine-1-carboxylate
CID 143020527

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate?
The IUPAC name of [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate (CID 58850315) is [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate?
The canonical SMILES for [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate is COc1ccc(S(=O)(=O)N2[C@@H](COC(=O)N3CCC(N(C)c4ccccc4)CC3)CCC[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate?
The InChIKey is NVTUACXVEULUJB-MVSFAKPFSA-N. The full InChI is InChI=1S/C32H38FN3O5S/c1-34(26-10-4-3-5-11-26)27-18-20-35(21-19-27)32(37)41-23-28-12-7-13-31(24-8-6-9-25(33)22-24)36(28)42(38,39)30-16-14-29(40-2)15-17-30/h3-6,8-11,14-17,22,27-28,31H,7,12-13,18-21,23H2,1-2H3/t28-,31+/m1/s1.
What are the key properties of [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate?
[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate is sourced from PubChem (CID 58850315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).