(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H24F4N2O4S — CID 118413615

IUPAC(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N2O4S/c28-21-8-10-23(11-9-21)38(35,36)33-24-13-19(24)14-25(33)26(34)32-15-18-2-1-3-22(12-18)37-16-17-4-6-20(7-5-17)27(29,30)31/h1-12,19,24-25H,13-16H2,(H,32,34)/t19-,24-,25-/m0/s1
InChIKeyCOJCCTUZNGDGNR-LQGLAIQGSA-N
MW548.56 g/mol
LogP4.89
Rot. Bonds8

About (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 118413615) has the molecular formula C27H24F4N2O4S and a molecular weight of 548.56 g/mol. Its IUPAC name is (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID118413615
Molecular FormulaC27H24F4N2O4S
Molecular Weight548.56 g/mol
Exact Mass548.14
IUPAC Name(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C27H24F4N2O4S/c28-21-8-10-23(11-9-21)38(35,36)33-24-13-19(24)14-25(33)26(34)32-15-18-2-1-3-22(12-18)37-16-17-4-6-20(7-5-17)27(29,30)31/h1-12,19,24-25H,13-16H2,(H,32,34)/t19-,24-,25-/m0/s1
InChIKeyCOJCCTUZNGDGNR-LQGLAIQGSA-N
XLogP4.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide 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
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755
(2S)-1-pyridin-3-ylsulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413630
(2S)-1-[(5-fluoro-1-benzofuran-2-yl)sulfonyl]-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 122686030
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
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
(2S,4R)-1-(furan-2-ylsulfonyl)-4-hydroxy-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413787
(1R,3S,5R)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 118019886
(2S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(2-phenylethoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413634
1-(4-fluorophenyl)sulfonyl-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole-2-carboxamide
CID 123687865
N-[(3-propoxyphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxamide
CID 55809474
1-[(2S)-1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 158440464

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (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) is (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(NCc1cccc(OCc2ccc(C(F)(F)F)cc2)c1)[C@@H]1C[C@@H]2C[C@@H]2N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is COJCCTUZNGDGNR-LQGLAIQGSA-N. The full InChI is InChI=1S/C27H24F4N2O4S/c28-21-8-10-23(11-9-21)38(35,36)33-24-13-19(24)14-25(33)26(34)32-15-18-2-1-3-22(12-18)37-16-17-4-6-20(7-5-17)27(29,30)31/h1-12,19,24-25H,13-16H2,(H,32,34)/t19-,24-,25-/m0/s1.
What are the key properties of (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 548.56 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,5S)-2-(4-fluorophenyl)sulfonyl-N-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 118413615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).