1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

C28H25F4NO4S — CID 158023239

IUPAC1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H25F4NO4S/c29-22-9-11-24(12-10-22)38(35,36)33-16-20-15-25(20)27(33)26(34)13-6-18-2-1-3-23(14-18)37-17-19-4-7-21(8-5-19)28(30,31)32/h1-5,7-12,14,20,25,27H,6,13,15-17H2/t20-,25-,27+/m1/s1
InChIKeyFGHNECJMWIYBIS-WMBPSLEXSA-N
MW547.57 g/mol
LogP5.63
Rot. Bonds9

About 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one

1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (PubChem CID 158023239) has the molecular formula C28H25F4NO4S and a molecular weight of 547.57 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
PubChem CID158023239
Molecular FormulaC28H25F4NO4S
Molecular Weight547.57 g/mol
Exact Mass547.14
IUPAC Name1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
SMILESO=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C28H25F4NO4S/c29-22-9-11-24(12-10-22)38(35,36)33-16-20-15-25(20)27(33)26(34)13-6-18-2-1-3-23(14-18)37-17-19-4-7-21(8-5-19)28(30,31)32/h1-5,7-12,14,20,25,27H,6,13,15-17H2/t20-,25-,27+/m1/s1
InChIKeyFGHNECJMWIYBIS-WMBPSLEXSA-N
XLogP5.63
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one with MolForge

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Related Compounds

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 90247860
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464
(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118413615
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]propan-1-one
CID 152851287
1-[(2S)-1-(1,3-benzothiazol-6-ylsulfonyl)pyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 159446928
1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-(furan-3-ylmethoxy)phenyl]propan-1-one
CID 161111062
3-[3-[[3-(dimethylamino)phenyl]methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 159595461
1-[(1S,5R)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]propan-1-one
CID 161485775
3-[3-[(5-chloro-3-pyridinyl)methoxy]phenyl]-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 160713138
[4-(trifluoromethyl)phenyl]methyl 3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 122476800
(1S,2S,5R)-3-(4-fluorophenyl)sulfonyl-N-[[4-fluoro-3-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122490217
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-phenylmethoxyphenyl)methanone
CID 17449026

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The IUPAC name of 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one (CID 158023239) is 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is O=C(CCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1[C@@H]2C[C@@H]2CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
The InChIKey is FGHNECJMWIYBIS-WMBPSLEXSA-N. The full InChI is InChI=1S/C28H25F4NO4S/c29-22-9-11-24(12-10-22)38(35,36)33-16-20-15-25(20)27(33)26(34)13-6-18-2-1-3-23(14-18)37-17-19-4-7-21(8-5-19)28(30,31)32/h1-5,7-12,14,20,25,27H,6,13,15-17H2/t20-,25-,27+/m1/s1.
What are the key properties of 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one?
1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one has a molecular weight of 547.57 g/mol, XLogP of 5.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one is sourced from PubChem (CID 158023239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).