1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide

C27H25F4N3O4S — CID 71666076

IUPAC1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C(F)(F)F)cc2C12CCOCC2
InChIInChI=1S/C27H25F4N3O4S/c1-17-26(10-13-38-14-11-26)22-15-18(25(35)33-16-23-21(27(29,30)31)3-2-12-32-23)4-9-24(22)34(17)39(36,37)20-7-5-19(28)6-8-20/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,33,35)
InChIKeyQYFHREFTEPHBBI-UHFFFAOYSA-N
MW563.57 g/mol
LogP4.82
Rot. Bonds5

About 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide

1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide (PubChem CID 71666076) has the molecular formula C27H25F4N3O4S and a molecular weight of 563.57 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide
PubChem CID71666076
Molecular FormulaC27H25F4N3O4S
Molecular Weight563.57 g/mol
Exact Mass563.15
IUPAC Name1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C(F)(F)F)cc2C12CCOCC2
InChIInChI=1S/C27H25F4N3O4S/c1-17-26(10-13-38-14-11-26)22-15-18(25(35)33-16-23-21(27(29,30)31)3-2-12-32-23)4-9-24(22)34(17)39(36,37)20-7-5-19(28)6-8-20/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,33,35)
InChIKeyQYFHREFTEPHBBI-UHFFFAOYSA-N
XLogP4.82
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide (CID 71666076) is 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide is CC1N(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)NCc3ncccc3C(F)(F)F)cc2C12CCOCC2.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide?
The InChIKey is QYFHREFTEPHBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N3O4S/c1-17-26(10-13-38-14-11-26)22-15-18(25(35)33-16-23-21(27(29,30)31)3-2-12-32-23)4-9-24(22)34(17)39(36,37)20-7-5-19(28)6-8-20/h2-9,12,15,17H,10-11,13-14,16H2,1H3,(H,33,35).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide?
1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide has a molecular weight of 563.57 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-2-methyl-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]spiro[2H-indole-3,4'-oxane]-5-carboxamide is sourced from PubChem (CID 71666076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).