2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C24H23F9N2O3S — CID 150215559

IUPAC2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1c(F)c(CN2CC3(C2)CN(S(C)(=O)=O)C3)cc(F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C24H23F9N2O3S/c1-3-15-19(16-5-4-14(7-17(16)25)22(36,23(28,29)30)24(31,32)33)18(26)6-13(20(15)27)8-34-9-21(10-34)11-35(12-21)39(2,37)38/h4-7,36H,3,8-12H2,1-2H3
InChIKeyFSKBAUUULYQFCG-UHFFFAOYSA-N
MW590.51 g/mol
LogP4.72
Rot. Bonds6

About 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 150215559) has the molecular formula C24H23F9N2O3S and a molecular weight of 590.51 g/mol. Its IUPAC name is 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID150215559
Molecular FormulaC24H23F9N2O3S
Molecular Weight590.51 g/mol
Exact Mass590.13
IUPAC Name2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCc1c(F)c(CN2CC3(C2)CN(S(C)(=O)=O)C3)cc(F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F
InChIInChI=1S/C24H23F9N2O3S/c1-3-15-19(16-5-4-14(7-17(16)25)22(36,23(28,29)30)24(31,32)33)18(26)6-13(20(15)27)8-34-9-21(10-34)11-35(12-21)39(2,37)38/h4-7,36H,3,8-12H2,1-2H3
InChIKeyFSKBAUUULYQFCG-UHFFFAOYSA-N
XLogP4.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

2-[3-chloro-4-[2-ethyl-5-fluoro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 139490317
2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 163501360
4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde
CID 139490433
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
2-[(3,4-difluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[3.4]octane
CID 155872362
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
2-[4-[2-ethyl-6-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-3-pyridinyl]-3-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 139502991
(3aR,6aR)-2-[(2-chloro-4-fluorophenyl)methyl]-5-methylsulfonyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72840768
1,1,1-trifluoro-2-[3-fluoro-4-[4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-propan-2-ylphenyl]phenyl]propan-2-ol
CID 161309529
1,1,1,3,3,3-hexafluoro-2-[4-[3-(4-fluorophenyl)sulfonyl-1-methylsulfonylpyrrolidin-3-yl]phenyl]propan-2-ol
CID 118217583
4-[[2-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 126732813
5-[[[4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorophenyl]methylamino]methyl]-1-methylsulfinylpyrrolidin-2-ol
CID 139503664

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 150215559) is 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCc1c(F)c(CN2CC3(C2)CN(S(C)(=O)=O)C3)cc(F)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1F.
What is the InChIKey of 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is FSKBAUUULYQFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F9N2O3S/c1-3-15-19(16-5-4-14(7-17(16)25)22(36,23(28,29)30)24(31,32)33)18(26)6-13(20(15)27)8-34-9-21(10-34)11-35(12-21)39(2,37)38/h4-7,36H,3,8-12H2,1-2H3.
What are the key properties of 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 590.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-ethyl-3,6-difluoro-4-[(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]-3-fluorophenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 150215559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).