methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate

C33H30F7N3O6S — CID 118113072

IUPACmethyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1
InChIInChI=1S/C33H30F7N3O6S/c1-49-29(45)20-3-2-4-22(13-20)50(47,48)43-26-8-7-19(28(44)42-17-25-24(34)15-21(16-41-25)32(35,36)37)14-23(26)30(27(43)18-5-6-18)9-11-31(46,12-10-30)33(38,39)40/h2-4,7-8,13-16,18,27,46H,5-6,9-12,17H2,1H3,(H,42,44)
InChIKeyRWAJDMUNMQFHOS-UHFFFAOYSA-N
MW729.67 g/mol
LogP6.05
Rot. Bonds7

About methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate

methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate (PubChem CID 118113072) has the molecular formula C33H30F7N3O6S and a molecular weight of 729.67 g/mol. Its IUPAC name is methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate
PubChem CID118113072
Molecular FormulaC33H30F7N3O6S
Molecular Weight729.67 g/mol
Exact Mass729.17
IUPAC Namemethyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1
InChIInChI=1S/C33H30F7N3O6S/c1-49-29(45)20-3-2-4-22(13-20)50(47,48)43-26-8-7-19(28(44)42-17-25-24(34)15-21(16-41-25)32(35,36)37)14-23(26)30(27(43)18-5-6-18)9-11-31(46,12-10-30)33(38,39)40/h2-4,7-8,13-16,18,27,46H,5-6,9-12,17H2,1H3,(H,42,44)
InChIKeyRWAJDMUNMQFHOS-UHFFFAOYSA-N
XLogP6.05
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate (CID 118113072) is methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ncc(C(F)(F)F)cc4F)cc3C3(CCC(O)(C(F)(F)F)CC3)C2C2CC2)c1.
What is the InChIKey of methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate?
The InChIKey is RWAJDMUNMQFHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F7N3O6S/c1-49-29(45)20-3-2-4-22(13-20)50(47,48)43-26-8-7-19(28(44)42-17-25-24(34)15-21(16-41-25)32(35,36)37)14-23(26)30(27(43)18-5-6-18)9-11-31(46,12-10-30)33(38,39)40/h2-4,7-8,13-16,18,27,46H,5-6,9-12,17H2,1H3,(H,42,44).
What are the key properties of methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate?
methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate has a molecular weight of 729.67 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyclopropyl-5-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-4'-hydroxy-4'-(trifluoromethyl)spiro[2H-indole-3,1'-cyclohexane]-1-yl]sulfonylbenzoate is sourced from PubChem (CID 118113072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).