7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol

C23H24F4N2O3S — CID 139492785

IUPAC7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol
SMILESCCc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1-c1cc2c3c(c1)C(F)(F)C3(O)C2(F)F
InChIInChI=1S/C23H24F4N2O3S/c1-3-15-10-14(13-28-6-8-29(9-7-28)33(2,31)32)4-5-17(15)16-11-18-20-19(12-16)23(26,27)21(20,30)22(18,24)25/h4-5,10-12,30H,3,6-9,13H2,1-2H3
InChIKeyYZZFVEOINAHDCB-UHFFFAOYSA-N
MW484.52 g/mol
LogP3.39
Rot. Bonds5

About 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol

7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol (PubChem CID 139492785) has the molecular formula C23H24F4N2O3S and a molecular weight of 484.52 g/mol. Its IUPAC name is 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol.

Molecular Properties

Compound Name7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol
PubChem CID139492785
Molecular FormulaC23H24F4N2O3S
Molecular Weight484.52 g/mol
Exact Mass484.14
IUPAC Name7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol
SMILESCCc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1-c1cc2c3c(c1)C(F)(F)C3(O)C2(F)F
InChIInChI=1S/C23H24F4N2O3S/c1-3-15-10-14(13-28-6-8-29(9-7-28)33(2,31)32)4-5-17(15)16-11-18-20-19(12-16)23(26,27)21(20,30)22(18,24)25/h4-5,10-12,30H,3,6-9,13H2,1-2H3
InChIKeyYZZFVEOINAHDCB-UHFFFAOYSA-N
XLogP3.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol?
The IUPAC name of 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol (CID 139492785) is 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol.
What is the SMILES notation for 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol?
The canonical SMILES for 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol is CCc1cc(CN2CCN(S(C)(=O)=O)CC2)ccc1-c1cc2c3c(c1)C(F)(F)C3(O)C2(F)F.
What is the InChIKey of 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol?
The InChIKey is YZZFVEOINAHDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N2O3S/c1-3-15-10-14(13-28-6-8-29(9-7-28)33(2,31)32)4-5-17(15)16-11-18-20-19(12-16)23(26,27)21(20,30)22(18,24)25/h4-5,10-12,30H,3,6-9,13H2,1-2H3.
What are the key properties of 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol?
7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol has a molecular weight of 484.52 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-ethyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]-2,2,4,4-tetrafluorotricyclo[3.3.1.03,9]nona-1(8),5(9),6-trien-3-ol is sourced from PubChem (CID 139492785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).