sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

C26H23F3NNaO3 — CID 24949721

IUPACsodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1.[Na+]
InChIInChI=1S/C26H24F3NO3.Na/c27-26(28,29)22-10-7-18(8-11-22)24(31)15-30-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(32)33;/h1-8,10-11,13,23-24,30-31H,9,12,14-15H2,(H,32,33);/q;+1/p-1/t23-,24-;/m0./s1
InChIKeyRRLMBVZAVDRJPC-UKOKCHKQSA-M
MW477.46 g/mol
LogP0.92
Rot. Bonds6

About sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate

sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (PubChem CID 24949721) has the molecular formula C26H23F3NNaO3 and a molecular weight of 477.46 g/mol. Its IUPAC name is sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
PubChem CID24949721
Molecular FormulaC26H23F3NNaO3
Molecular Weight477.46 g/mol
Exact Mass477.15
IUPAC Namesodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate
SMILESO=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1.[Na+]
InChIInChI=1S/C26H24F3NO3.Na/c27-26(28,29)22-10-7-18(8-11-22)24(31)15-30-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(32)33;/h1-8,10-11,13,23-24,30-31H,9,12,14-15H2,(H,32,33);/q;+1/p-1/t23-,24-;/m0./s1
InChIKeyRRLMBVZAVDRJPC-UKOKCHKQSA-M
XLogP0.92
TPSA72.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The IUPAC name of sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate (CID 24949721) is sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate.
What is the SMILES notation for sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The canonical SMILES for sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is O=C([O-])c1ccc(-c2ccc3c(c2)C[C@@H](NC[C@H](O)c2ccc(C(F)(F)F)cc2)CC3)cc1.[Na+].
What is the InChIKey of sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
The InChIKey is RRLMBVZAVDRJPC-UKOKCHKQSA-M. The full InChI is InChI=1S/C26H24F3NO3.Na/c27-26(28,29)22-10-7-18(8-11-22)24(31)15-30-23-12-9-17-3-6-20(13-21(17)14-23)16-1-4-19(5-2-16)25(32)33;/h1-8,10-11,13,23-24,30-31H,9,12,14-15H2,(H,32,33);/q;+1/p-1/t23-,24-;/m0./s1.
What are the key properties of sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate?
sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate has a molecular weight of 477.46 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[(7S)-7-[[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]benzoate is sourced from PubChem (CID 24949721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).