2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid

C23H25F3N2O7S — CID 11752901

IUPAC2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1C2CCCCC2CCN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C21H24N2O5S.C2HF3O2/c24-21(25)20-19-4-2-1-3-15(19)11-14-23(20)29(26,27)18-7-5-16(6-8-18)28-17-9-12-22-13-10-17;3-2(4,5)1(6)7/h5-10,12-13,15,19-20H,1-4,11,14H2,(H,24,25);(H,6,7)
InChIKeyUSWQLTVYFVPQSH-UHFFFAOYSA-N
MW530.52 g/mol
LogP4.16
Rot. Bonds5

About 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid

2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11752901) has the molecular formula C23H25F3N2O7S and a molecular weight of 530.52 g/mol. Its IUPAC name is 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11752901
Molecular FormulaC23H25F3N2O7S
Molecular Weight530.52 g/mol
Exact Mass530.13
IUPAC Name2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1C2CCCCC2CCN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C21H24N2O5S.C2HF3O2/c24-21(25)20-19-4-2-1-3-15(19)11-14-23(20)29(26,27)18-7-5-16(6-8-18)28-17-9-12-22-13-10-17;3-2(4,5)1(6)7/h5-10,12-13,15,19-20H,1-4,11,14H2,(H,24,25);(H,6,7)
InChIKeyUSWQLTVYFVPQSH-UHFFFAOYSA-N
XLogP4.16
TPSA134.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.52
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11752901) is 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1C2CCCCC2CCN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is USWQLTVYFVPQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S.C2HF3O2/c24-21(25)20-19-4-2-1-3-15(19)11-14-23(20)29(26,27)18-7-5-16(6-8-18)28-17-9-12-22-13-10-17;3-2(4,5)1(6)7/h5-10,12-13,15,19-20H,1-4,11,14H2,(H,24,25);(H,6,7).
What are the key properties of 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 530.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridin-4-yloxyphenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11752901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).