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

C26H32F4N2O3S — CID 161309529

IUPAC1,1,1-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
SMILESCC(C)c1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)ccc1-c1ccc(C(C)(O)C(F)(F)F)cc1F
InChIInChI=1S/C26H32F4N2O3S/c1-16(2)23-11-17(13-31-14-19-7-8-20(15-31)32(19)36(4,34)35)5-9-21(23)22-10-6-18(12-24(22)27)25(3,33)26(28,29)30/h5-6,9-12,16,19-20,33H,7-8,13-15H2,1-4H3
InChIKeyVIRVXDMMRMTZMC-UHFFFAOYSA-N
MW528.61 g/mol
LogP4.99
Rot. Bonds6

About 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

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 (PubChem CID 161309529) has the molecular formula C26H32F4N2O3S and a molecular weight of 528.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1,1-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
PubChem CID161309529
Molecular FormulaC26H32F4N2O3S
Molecular Weight528.61 g/mol
Exact Mass528.21
IUPAC Name1,1,1-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
SMILESCC(C)c1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)ccc1-c1ccc(C(C)(O)C(F)(F)F)cc1F
InChIInChI=1S/C26H32F4N2O3S/c1-16(2)23-11-17(13-31-14-19-7-8-20(15-31)32(19)36(4,34)35)5-9-21(23)22-10-6-18(12-24(22)27)25(3,33)26(28,29)30/h5-6,9-12,16,19-20,33H,7-8,13-15H2,1-4H3
InChIKeyVIRVXDMMRMTZMC-UHFFFAOYSA-N
XLogP4.99
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
1,1,1,3,3,3-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-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-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
1,1,1-trifluoro-2-[4-[2-methyl-4-[[8-[(2-methyl-4-pyridinyl)methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]phenyl]phenyl]propan-2-ol
CID 160540351
(1R,5S)-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130257
2-[4-[2-bromo-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 163501360
1,1,1-trifluoro-2-[3-fluoro-4-[4-(spiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-ylmethyl)phenyl]phenyl]propan-2-ol
CID 167058085
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
1-[[4-[5-(3-fluoro-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid
CID 151381456
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
2-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 131932947

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(CN2CC3CCC(C2)N3S(C)(=O)=O)ccc1-c1ccc(C(C)(O)C(F)(F)F)cc1F.
What is the InChIKey of 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?
The InChIKey is VIRVXDMMRMTZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N2O3S/c1-16(2)23-11-17(13-31-14-19-7-8-20(15-31)32(19)36(4,34)35)5-9-21(23)22-10-6-18(12-24(22)27)25(3,33)26(28,29)30/h5-6,9-12,16,19-20,33H,7-8,13-15H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 528.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161309529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).