1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol

C23H23F7N2O3S — CID 139503091

IUPAC1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol
SMILESCS(=O)(=O)N1C2CCC1CN(Cc1ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(F)c1)C2
InChIInChI=1S/C23H23F7N2O3S/c1-36(34,35)32-17-7-8-18(32)13-31(12-17)11-14-2-9-19(20(24)10-14)15-3-5-16(6-4-15)21(33,22(25,26)27)23(28,29)30/h2-6,9-10,17-18,33H,7-8,11-13H2,1H3
InChIKeyWQPJSSJZSGLLKQ-UHFFFAOYSA-N
MW540.50 g/mol
LogP4.41
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol (PubChem CID 139503091) has the molecular formula C23H23F7N2O3S and a molecular weight of 540.50 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol
PubChem CID139503091
Molecular FormulaC23H23F7N2O3S
Molecular Weight540.50 g/mol
Exact Mass540.13
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol
SMILESCS(=O)(=O)N1C2CCC1CN(Cc1ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(F)c1)C2
InChIInChI=1S/C23H23F7N2O3S/c1-36(34,35)32-17-7-8-18(32)13-31(12-17)11-14-2-9-19(20(24)10-14)15-3-5-16(6-4-15)21(33,22(25,26)27)23(28,29)30/h2-6,9-10,17-18,33H,7-8,11-13H2,1H3
InChIKeyWQPJSSJZSGLLKQ-UHFFFAOYSA-N
XLogP4.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol (CID 139503091) is 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol is CS(=O)(=O)N1C2CCC1CN(Cc1ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c(F)c1)C2.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol?
The InChIKey is WQPJSSJZSGLLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F7N2O3S/c1-36(34,35)32-17-7-8-18(32)13-31(12-17)11-14-2-9-19(20(24)10-14)15-3-5-16(6-4-15)21(33,22(25,26)27)23(28,29)30/h2-6,9-10,17-18,33H,7-8,11-13H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol has a molecular weight of 540.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[4-[2-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]propan-2-ol is sourced from PubChem (CID 139503091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).