5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine

C24H20F3N2O5S- — CID 67278737

IUPAC5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)nc1)S(=O)[O-]
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)16-5-1-4-15(12-16)20-11-10-17(13-28-20)29(35(32)33)21-8-2-7-19-18(21)6-3-9-22(19)34-14-23(30)31/h1,3-6,9-13,21H,2,7-8,14H2,(H,30,31)(H,32,33)/p-1
InChIKeyUQABTFJLXYGZTI-UHFFFAOYSA-M
MW505.49 g/mol
LogP4.91
Rot. Bonds7

About 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine

5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine (PubChem CID 67278737) has the molecular formula C24H20F3N2O5S- and a molecular weight of 505.49 g/mol. Its IUPAC name is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine
PubChem CID67278737
Molecular FormulaC24H20F3N2O5S-
Molecular Weight505.49 g/mol
Exact Mass505.11
IUPAC Name5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine
SMILESO=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)nc1)S(=O)[O-]
InChIInChI=1S/C24H21F3N2O5S/c25-24(26,27)16-5-1-4-15(12-16)20-11-10-17(13-28-20)29(35(32)33)21-8-2-7-19-18(21)6-3-9-22(19)34-14-23(30)31/h1,3-6,9-13,21H,2,7-8,14H2,(H,30,31)(H,32,33)/p-1
InChIKeyUQABTFJLXYGZTI-UHFFFAOYSA-M
XLogP4.91
TPSA102.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine (CID 67278737) is 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine is O=C(O)COc1cccc2c1CCCC2N(c1ccc(-c2cccc(C(F)(F)F)c2)nc1)S(=O)[O-].
What is the InChIKey of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine?
The InChIKey is UQABTFJLXYGZTI-UHFFFAOYSA-M. 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)29(35(32)33)21-8-2-7-19-18(21)6-3-9-22(19)34-14-23(30)31/h1,3-6,9-13,21H,2,7-8,14H2,(H,30,31)(H,32,33)/p-1.
What are the key properties of 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine?
5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine has a molecular weight of 505.49 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(carboxymethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-sulfinatoamino]-2-[3-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 67278737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).