4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one

C29H34F4NO3S2+ — CID 90736161

IUPAC4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one
SMILESC=CC(F)(F)C1=CC=C(N2CCC(C([CH2+])(C)S(=O)(=O)c3cccc(C(C)(F)F)c3)CC2=O)C(SC(C)C)=CC1
InChIInChI=1S/C29H34F4NO3S2/c1-7-29(32,33)20-11-13-24(25(14-12-20)38-19(2)3)34-16-15-21(18-26(34)35)27(4,5)39(36,37)23-10-8-9-22(17-23)28(6,30)31/h7-11,13-14,17,19,21H,1,4,12,15-16,18H2,2-3,5-6H3/q+1
InChIKeyOOIHIVIVLCNJJR-UHFFFAOYSA-N
MW584.72 g/mol
LogP7.46
Rot. Bonds9

About 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one

4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one (PubChem CID 90736161) has the molecular formula C29H34F4NO3S2+ and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one.

Molecular Properties

Compound Name4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one
PubChem CID90736161
Molecular FormulaC29H34F4NO3S2+
Molecular Weight584.72 g/mol
Exact Mass584.19
IUPAC Name4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one
SMILESC=CC(F)(F)C1=CC=C(N2CCC(C([CH2+])(C)S(=O)(=O)c3cccc(C(C)(F)F)c3)CC2=O)C(SC(C)C)=CC1
InChIInChI=1S/C29H34F4NO3S2/c1-7-29(32,33)20-11-13-24(25(14-12-20)38-19(2)3)34-16-15-21(18-26(34)35)27(4,5)39(36,37)23-10-8-9-22(17-23)28(6,30)31/h7-11,13-14,17,19,21H,1,4,12,15-16,18H2,2-3,5-6H3/q+1
InChIKeyOOIHIVIVLCNJJR-UHFFFAOYSA-N
XLogP7.46
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one?
The IUPAC name of 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one (CID 90736161) is 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one.
What is the SMILES notation for 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one?
The canonical SMILES for 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one is C=CC(F)(F)C1=CC=C(N2CCC(C([CH2+])(C)S(=O)(=O)c3cccc(C(C)(F)F)c3)CC2=O)C(SC(C)C)=CC1.
What is the InChIKey of 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one?
The InChIKey is OOIHIVIVLCNJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4NO3S2/c1-7-29(32,33)20-11-13-24(25(14-12-20)38-19(2)3)34-16-15-21(18-26(34)35)27(4,5)39(36,37)23-10-8-9-22(17-23)28(6,30)31/h7-11,13-14,17,19,21H,1,4,12,15-16,18H2,2-3,5-6H3/q+1.
What are the key properties of 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one?
4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one has a molecular weight of 584.72 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]-1-[4-(1,1-difluoroprop-2-enyl)-7-propan-2-ylsulfanylcyclohepta-1,3,6-trien-1-yl]piperidin-2-one is sourced from PubChem (CID 90736161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).