[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

C25H31F2N3O5S — CID 10239441

IUPAC[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(F)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C25H31F2N3O5S/c26-20-7-9-23(10-8-20)36(33,34)30-22(5-2-6-24(30)19-3-1-4-21(27)17-19)18-35-25(32)29-13-11-28(12-14-29)15-16-31/h1,3-4,7-10,17,22,24,31H,2,5-6,11-16,18H2/t22-,24+/m1/s1
InChIKeyYSUSQEHAEIEPSY-VWNXMTODSA-N
MW523.60 g/mol
LogP3.00
Rot. Bonds7

About [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate

[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 10239441) has the molecular formula C25H31F2N3O5S and a molecular weight of 523.60 g/mol. Its IUPAC name is [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID10239441
Molecular FormulaC25H31F2N3O5S
Molecular Weight523.60 g/mol
Exact Mass523.20
IUPAC Name[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESO=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(F)cc1)N1CCN(CCO)CC1
InChIInChI=1S/C25H31F2N3O5S/c26-20-7-9-23(10-8-20)36(33,34)30-22(5-2-6-24(30)19-3-1-4-21(27)17-19)18-35-25(32)29-13-11-28(12-14-29)15-16-31/h1,3-4,7-10,17,22,24,31H,2,5-6,11-16,18H2/t22-,24+/m1/s1
InChIKeyYSUSQEHAEIEPSY-VWNXMTODSA-N
XLogP3.00
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.60
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931
[(2R,6S)-6-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]methyl 4-(N-methylanilino)piperidine-1-carboxylate
CID 58850315
[4-(4-chlorophenyl)sulfonyl-5-(3,5-difluorophenyl)morpholin-3-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 67347004
[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)piperidin-2-yl]methyl (2S)-2-methylpiperazine-1-carboxylate
CID 58850360
[(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-[(4-chlorophenyl)sulfinyloxymethyl]-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 143020703
[1-[(2R,6S)-1-(3,4-difluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-acetylpiperazine-1-carboxylate
CID 24770778
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 4-(2-ethoxy-2-oxoethyl)piperazine-1-carboxylate
CID 24770709
[1-[(2R,6S)-1-(4-chloro-2-fluorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]cyclopropyl] 2-(2-hydroxyethyl)piperidine-1-carboxylate
CID 24769957

Frequently Asked Questions

What is the IUPAC name of [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 10239441) is [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is O=C(OC[C@H]1CCC[C@@H](c2cccc(F)c2)N1S(=O)(=O)c1ccc(F)cc1)N1CCN(CCO)CC1.
What is the InChIKey of [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is YSUSQEHAEIEPSY-VWNXMTODSA-N. The full InChI is InChI=1S/C25H31F2N3O5S/c26-20-7-9-23(10-8-20)36(33,34)30-22(5-2-6-24(30)19-3-1-4-21(27)17-19)18-35-25(32)29-13-11-28(12-14-29)15-16-31/h1,3-4,7-10,17,22,24,31H,2,5-6,11-16,18H2/t22-,24+/m1/s1.
What are the key properties of [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 523.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6S)-6-(3-fluorophenyl)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 10239441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).