[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone

C16H18F3NO3S — CID 129373863

IUPAC[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3S/c1-24(22,23)14-8-12-5-6-13(9-14)20(12)15(21)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-,13+,14?
InChIKeyLWVMTFBGQZUKNB-PBWFPOADSA-N
MW361.39 g/mol
LogP2.89
Rot. Bonds2

About [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone

[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone (PubChem CID 129373863) has the molecular formula C16H18F3NO3S and a molecular weight of 361.39 g/mol. Its IUPAC name is [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
PubChem CID129373863
Molecular FormulaC16H18F3NO3S
Molecular Weight361.39 g/mol
Exact Mass361.10
IUPAC Name[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone
SMILESCS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3S/c1-24(22,23)14-8-12-5-6-13(9-14)20(12)15(21)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-,13+,14?
InChIKeyLWVMTFBGQZUKNB-PBWFPOADSA-N
XLogP2.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 63762528
(3-methoxyphenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90590806
(2,6-difluorophenyl)-[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 129373883
(2,6-difluorophenyl)-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 90591045
[3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3-methylphenyl)methanone
CID 90591538
3-methylsulfonyl-N-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 90591134
(3-ethylsulfonylazetidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 121164314
3-methyl-N-[4-(3-methylsulfonyl-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]benzenesulfonamide
CID 90590913
(4-propan-2-ylpiperidin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 21025548
2,2,2-trifluoro-1-(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90591079
[(1S,5R)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(3,4-difluorophenyl)methanone
CID 97415140
(3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 90591104

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone (CID 129373863) is [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone is CS(=O)(=O)C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone?
The InChIKey is LWVMTFBGQZUKNB-PBWFPOADSA-N. The full InChI is InChI=1S/C16H18F3NO3S/c1-24(22,23)14-8-12-5-6-13(9-14)20(12)15(21)10-3-2-4-11(7-10)16(17,18)19/h2-4,7,12-14H,5-6,8-9H2,1H3/t12-,13+,14?.
What are the key properties of [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone?
[(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone has a molecular weight of 361.39 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-methylsulfonyl-8-azabicyclo[3.2.1]octan-8-yl]-[3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 129373863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).