9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

C25H26F6N6O7S2 — CID 87058466

IUPAC9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2COCC(C1)N2C[C@H]1CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CCC2=S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C25H26F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-22(33-9-14)35-4-3-34(46(42,43)21-7-15(37(40)41)1-2-20(21)45)10-18(35)11-36-16-5-19(38)6-17(36)13-44-12-16/h1,7-9,16-18,39H,2-6,10-13H2/t16?,17?,18-/m1/s1
InChIKeyGKDIMDOKOFDRMI-DAWZGUTISA-N
MW700.64 g/mol
LogP1.86
Rot. Bonds7

About 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (PubChem CID 87058466) has the molecular formula C25H26F6N6O7S2 and a molecular weight of 700.64 g/mol. Its IUPAC name is 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
PubChem CID87058466
Molecular FormulaC25H26F6N6O7S2
Molecular Weight700.64 g/mol
Exact Mass700.12
IUPAC Name9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one
SMILESO=C1CC2COCC(C1)N2C[C@H]1CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CCC2=S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1
InChIInChI=1S/C25H26F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-22(33-9-14)35-4-3-34(46(42,43)21-7-15(37(40)41)1-2-20(21)45)10-18(35)11-36-16-5-19(38)6-17(36)13-44-12-16/h1,7-9,16-18,39H,2-6,10-13H2/t16?,17?,18-/m1/s1
InChIKeyGKDIMDOKOFDRMI-DAWZGUTISA-N
XLogP1.86
TPSA159.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The IUPAC name of 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one (CID 87058466) is 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is O=C1CC2COCC(C1)N2C[C@H]1CN(S(=O)(=O)C2=CC([N+](=O)[O-])=CCC2=S)CCN1c1ncc(C(O)(C(F)(F)F)C(F)(F)F)cn1.
What is the InChIKey of 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
The InChIKey is GKDIMDOKOFDRMI-DAWZGUTISA-N. The full InChI is InChI=1S/C25H26F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-22(33-9-14)35-4-3-34(46(42,43)21-7-15(37(40)41)1-2-20(21)45)10-18(35)11-36-16-5-19(38)6-17(36)13-44-12-16/h1,7-9,16-18,39H,2-6,10-13H2/t16?,17?,18-/m1/s1.
What are the key properties of 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one?
9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one has a molecular weight of 700.64 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[(2S)-1-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-4-(3-nitro-6-sulfanylidenecyclohexa-1,3-dien-1-yl)sulfonylpiperazin-2-yl]methyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 87058466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).