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

C25H26ClF7N2O3S — CID 139490317

IUPAC2-[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
SMILESCCc1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)c(F)cc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C25H26ClF7N2O3S/c1-3-14-8-15(11-34-12-17-5-6-18(13-34)35(17)39(2,37)38)22(27)10-20(14)19-7-4-16(9-21(19)26)23(36,24(28,29)30)25(31,32)33/h4,7-10,17-18,36H,3,5-6,11-13H2,1-2H3
InChIKeyCAJGGKRQKWBSQE-UHFFFAOYSA-N
MW603.00 g/mol
LogP5.63
Rot. Bonds6

About 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

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 (PubChem CID 139490317) has the molecular formula C25H26ClF7N2O3S and a molecular weight of 603.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID139490317
Molecular FormulaC25H26ClF7N2O3S
Molecular Weight603.00 g/mol
Exact Mass602.12
IUPAC Name2-[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
SMILESCCc1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)c(F)cc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C25H26ClF7N2O3S/c1-3-14-8-15(11-34-12-17-5-6-18(13-34)35(17)39(2,37)38)22(27)10-20(14)19-7-4-16(9-21(19)26)23(36,24(28,29)30)25(31,32)33/h4,7-10,17-18,36H,3,5-6,11-13H2,1-2H3
InChIKeyCAJGGKRQKWBSQE-UHFFFAOYSA-N
XLogP5.63
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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-[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
2-[4-[2-chloro-4-[(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]phenyl]phenyl]-1,1,1-trifluoropropan-2-ol
CID 158381977
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
4-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-ethyl-2,6-difluorobenzaldehyde
CID 139490433
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
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
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpiperidine
CID 22197972
2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 163501360
2-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 131932947
N-[2-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-methylbenzenesulfonamide
CID 20704115

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)c(F)cc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of 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?
The InChIKey is CAJGGKRQKWBSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF7N2O3S/c1-3-14-8-15(11-34-12-17-5-6-18(13-34)35(17)39(2,37)38)22(27)10-20(14)19-7-4-16(9-21(19)26)23(36,24(28,29)30)25(31,32)33/h4,7-10,17-18,36H,3,5-6,11-13H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 603.00 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139490317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).