2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C24H21F3N2O5S — CID 44814829

IUPAC2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)16-5-1-4-15(12-16)20-11-10-17(13-28-20)35(32,33)29-21-8-2-7-19-18(21)6-3-9-22(19)34-14-23(30)31/h1,3-6,9-13,21,29H,2,7-8,14H2,(H,30,31)
InChIKeyAICWEBLXQMZLJV-UHFFFAOYSA-N
MW506.50 g/mol
LogP4.59
Rot. Bonds7

About 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 44814829) has the molecular formula C24H21F3N2O5S and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID44814829
Molecular FormulaC24H21F3N2O5S
Molecular Weight506.50 g/mol
Exact Mass506.11
IUPAC Name2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)16-5-1-4-15(12-16)20-11-10-17(13-28-20)35(32,33)29-21-8-2-7-19-18(21)6-3-9-22(19)34-14-23(30)31/h1,3-6,9-13,21,29H,2,7-8,14H2,(H,30,31)
InChIKeyAICWEBLXQMZLJV-UHFFFAOYSA-N
XLogP4.59
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 44814829) is 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCCC2NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is AICWEBLXQMZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O5S/c25-24(26,27)16-5-1-4-15(12-16)20-11-10-17(13-28-20)35(32,33)29-21-8-2-7-19-18(21)6-3-9-22(19)34-14-23(30)31/h1,3-6,9-13,21,29H,2,7-8,14H2,(H,30,31).
What are the key properties of 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 506.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 44814829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).