[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

C29H36ClF2N3O5S — CID 24779751

IUPAC[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C29H36ClF2N3O5S/c1-28(2,19-36)34-14-12-33(13-15-34)27(37)40-29(10-11-29)26-5-3-4-25(20-16-22(31)18-23(32)17-20)35(26)41(38,39)24-8-6-21(30)7-9-24/h6-9,16-18,25-26,36H,3-5,10-15,19H2,1-2H3/t25-,26+/m0/s1
InChIKeyOMDLVUGUASZVGG-IZZNHLLZSA-N
MW612.14 g/mol
LogP4.96
Rot. Bonds7

About [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate

[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (PubChem CID 24779751) has the molecular formula C29H36ClF2N3O5S and a molecular weight of 612.14 g/mol. Its IUPAC name is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
PubChem CID24779751
Molecular FormulaC29H36ClF2N3O5S
Molecular Weight612.14 g/mol
Exact Mass611.20
IUPAC Name[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate
SMILESCC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C29H36ClF2N3O5S/c1-28(2,19-36)34-14-12-33(13-15-34)27(37)40-29(10-11-29)26-5-3-4-25(20-16-22(31)18-23(32)17-20)35(26)41(38,39)24-8-6-21(30)7-9-24/h6-9,16-18,25-26,36H,3-5,10-15,19H2,1-2H3/t25-,26+/m0/s1
InChIKeyOMDLVUGUASZVGG-IZZNHLLZSA-N
XLogP4.96
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.14
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The IUPAC name of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate (CID 24779751) is [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate.
What is the SMILES notation for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The canonical SMILES for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is CC(C)(CO)N1CCN(C(=O)OC2([C@H]3CCC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
The InChIKey is OMDLVUGUASZVGG-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H36ClF2N3O5S/c1-28(2,19-36)34-14-12-33(13-15-34)27(37)40-29(10-11-29)26-5-3-4-25(20-16-22(31)18-23(32)17-20)35(26)41(38,39)24-8-6-21(30)7-9-24/h6-9,16-18,25-26,36H,3-5,10-15,19H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate?
[1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate has a molecular weight of 612.14 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]cyclopropyl] 4-(1-hydroxy-2-methylpropan-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 24779751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).