2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione

C25H28F6N6O7S2 — CID 87058203

IUPAC2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione
SMILESO=[N+]([O-])C1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1
InChIInChI=1S/C25H28F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-21(33-9-14)22(13-36-16-5-18(38)6-17(36)11-44-10-16)12-35(4-3-34-22)46(42,43)20-7-15(37(40)41)1-2-19(20)45/h1,7-9,16-18,34,38-39H,2-6,10-13H2/t16?,17?,18?,22-/m1/s1
InChIKeyKUDGQGGCTHSDRA-HEGUNSDMSA-N
MW702.66 g/mol
LogP1.26
Rot. Bonds7

About 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione

2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione (PubChem CID 87058203) has the molecular formula C25H28F6N6O7S2 and a molecular weight of 702.66 g/mol. Its IUPAC name is 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione
PubChem CID87058203
Molecular FormulaC25H28F6N6O7S2
Molecular Weight702.66 g/mol
Exact Mass702.14
IUPAC Name2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione
SMILESO=[N+]([O-])C1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1
InChIInChI=1S/C25H28F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-21(33-9-14)22(13-36-16-5-18(38)6-17(36)11-44-10-16)12-35(4-3-34-22)46(42,43)20-7-15(37(40)41)1-2-19(20)45/h1,7-9,16-18,34,38-39H,2-6,10-13H2/t16?,17?,18?,22-/m1/s1
InChIKeyKUDGQGGCTHSDRA-HEGUNSDMSA-N
XLogP1.26
TPSA171.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 51.26
H-Bond Donors ≤ 53
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 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
The IUPAC name of 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione (CID 87058203) is 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
The canonical SMILES for 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione is O=[N+]([O-])C1=CCC(=S)C(S(=O)(=O)N2CCN[C@](CN3C4COCC3CC(O)C4)(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)cn3)C2)=C1.
What is the InChIKey of 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
The InChIKey is KUDGQGGCTHSDRA-HEGUNSDMSA-N. The full InChI is InChI=1S/C25H28F6N6O7S2/c26-24(27,28)23(39,25(29,30)31)14-8-32-21(33-9-14)22(13-36-16-5-18(38)6-17(36)11-44-10-16)12-35(4-3-34-22)46(42,43)20-7-15(37(40)41)1-2-19(20)45/h1,7-9,16-18,34,38-39H,2-6,10-13H2/t16?,17?,18?,22-/m1/s1.
What are the key properties of 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione?
2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione has a molecular weight of 702.66 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrimidin-2-yl]-3-[(7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methyl]piperazin-1-yl]sulfonyl-4-nitrocyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87058203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).