[2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

C23H23F5N2O4S — CID 158953809

IUPAC[2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2cncc(C(F)(F)F)c2)C1)C(C)(F)F
InChIInChI=1S/C23H23F5N2O4S/c1-13(21(2,24)25)34-19-5-4-17(35(3,32)33)7-18(19)20(31)30-11-16-8-22(16,12-30)14-6-15(10-29-9-14)23(26,27)28/h4-7,9-10,13,16H,8,11-12H2,1-3H3/t13-,16?,22?/m0/s1
InChIKeyVASSWDBISYWNLC-SGAKZGHJSA-N
MW518.50 g/mol
LogP4.34
Rot. Bonds6

About [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone

[2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (PubChem CID 158953809) has the molecular formula C23H23F5N2O4S and a molecular weight of 518.50 g/mol. Its IUPAC name is [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.

Molecular Properties

Compound Name[2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
PubChem CID158953809
Molecular FormulaC23H23F5N2O4S
Molecular Weight518.50 g/mol
Exact Mass518.13
IUPAC Name[2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
SMILESC[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2cncc(C(F)(F)F)c2)C1)C(C)(F)F
InChIInChI=1S/C23H23F5N2O4S/c1-13(21(2,24)25)34-19-5-4-17(35(3,32)33)7-18(19)20(31)30-11-16-8-22(16,12-30)14-6-15(10-29-9-14)23(26,27)28/h4-7,9-10,13,16H,8,11-12H2,1-3H3/t13-,16?,22?/m0/s1
InChIKeyVASSWDBISYWNLC-SGAKZGHJSA-N
XLogP4.34
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone with MolForge

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Related Compounds

[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[(1S)-1-[5-(trifluoromethyl)-1,3-oxazol-2-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 166738728
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[4-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 71514293
[1-[5-(3,3-difluoro-2-methylbutan-2-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 166738645
[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 71513827
[1-[5-[(1S)-2,2-difluorocyclopropyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]methanone
CID 126698925
[1-[5-(3-methyloxetan-3-yl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 71250626
[5-ethylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-[1-[5-(trifluoromethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 71514058
N'-hydroxy-3-[5-methylsulfonyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carboximidamide
CID 123291197
3-[5-methylsulfonyl-2-(1,1,1-trifluoropropan-2-yloxy)benzoyl]-N-(3,3,3-trifluoro-2-hydroxypropyl)-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 123887271
[1-[5-(1,1-difluoroethyl)-1,2-oxazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(3,3,3-trifluoroprop-1-en-2-yloxy)phenyl]methanone
CID 126698854
[2-[(2S)-3,3-difluorobutan-2-yl]oxyphenyl]-[1-[1-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
CID 159242378
[1-[5-(2,2-difluorocyclopropyl)-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexan-3-yl]-[5-methylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 144520172

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The IUPAC name of [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone (CID 158953809) is [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone.
What is the SMILES notation for [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The canonical SMILES for [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC2CC2(c2cncc(C(F)(F)F)c2)C1)C(C)(F)F.
What is the InChIKey of [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
The InChIKey is VASSWDBISYWNLC-SGAKZGHJSA-N. The full InChI is InChI=1S/C23H23F5N2O4S/c1-13(21(2,24)25)34-19-5-4-17(35(3,32)33)7-18(19)20(31)30-11-16-8-22(16,12-30)14-6-15(10-29-9-14)23(26,27)28/h4-7,9-10,13,16H,8,11-12H2,1-3H3/t13-,16?,22?/m0/s1.
What are the key properties of [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone?
[2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone has a molecular weight of 518.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-3,3-difluorobutan-2-yl]oxy-5-methylsulfonylphenyl]-[1-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone is sourced from PubChem (CID 158953809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).