2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

C26H20F4N2O5S — CID 70662863

IUPAC2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCN1CCOc2ccc(S(=O)(=O)n3c(Cc4ccc(F)c(C(=O)O)c4)cc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C26H20F4N2O5S/c1-31-8-9-37-24-7-4-19(14-23(24)31)38(35,36)32-18(10-15-2-5-21(27)20(11-15)25(33)34)13-16-12-17(26(28,29)30)3-6-22(16)32/h2-7,11-14H,8-10H2,1H3,(H,33,34)
InChIKeyFGYZXXJIDMOPDF-UHFFFAOYSA-N
MW548.51 g/mol
LogP5.15
Rot. Bonds5

About 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid

2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (PubChem CID 70662863) has the molecular formula C26H20F4N2O5S and a molecular weight of 548.51 g/mol. Its IUPAC name is 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
PubChem CID70662863
Molecular FormulaC26H20F4N2O5S
Molecular Weight548.51 g/mol
Exact Mass548.10
IUPAC Name2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid
SMILESCN1CCOc2ccc(S(=O)(=O)n3c(Cc4ccc(F)c(C(=O)O)c4)cc4cc(C(F)(F)F)ccc43)cc21
InChIInChI=1S/C26H20F4N2O5S/c1-31-8-9-37-24-7-4-19(14-23(24)31)38(35,36)32-18(10-15-2-5-21(27)20(11-15)25(33)34)13-16-12-17(26(28,29)30)3-6-22(16)32/h2-7,11-14H,8-10H2,1H3,(H,33,34)
InChIKeyFGYZXXJIDMOPDF-UHFFFAOYSA-N
XLogP5.15
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The IUPAC name of 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid (CID 70662863) is 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is CN1CCOc2ccc(S(=O)(=O)n3c(Cc4ccc(F)c(C(=O)O)c4)cc4cc(C(F)(F)F)ccc43)cc21.
What is the InChIKey of 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
The InChIKey is FGYZXXJIDMOPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2O5S/c1-31-8-9-37-24-7-4-19(14-23(24)31)38(35,36)32-18(10-15-2-5-21(27)20(11-15)25(33)34)13-16-12-17(26(28,29)30)3-6-22(16)32/h2-7,11-14H,8-10H2,1H3,(H,33,34).
What are the key properties of 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid?
2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid has a molecular weight of 548.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-5-(trifluoromethyl)indol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 70662863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).