sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C25H27F6N2NaO2 — CID 46231524

IUPACsodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C25H28F6N2O2.Na/c1-15(2)11-20(18-5-8-22(32-14-18)25(29,30)31)33-10-9-16(13-23(34)35)12-21(33)17-3-6-19(7-4-17)24(26,27)28;/h3-8,14-16,20-21H,9-13H2,1-2H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyLOANEPWHIYMEFP-JTSLOKLJSA-M
MW524.48 g/mol
LogP2.80
Rot. Bonds7

About sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231524) has the molecular formula C25H27F6N2NaO2 and a molecular weight of 524.48 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231524
Molecular FormulaC25H27F6N2NaO2
Molecular Weight524.48 g/mol
Exact Mass524.19
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C25H28F6N2O2.Na/c1-15(2)11-20(18-5-8-22(32-14-18)25(29,30)31)33-10-9-16(13-23(34)35)12-21(33)17-3-6-19(7-4-17)24(26,27)28;/h3-8,14-16,20-21H,9-13H2,1-2H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyLOANEPWHIYMEFP-JTSLOKLJSA-M
XLogP2.80
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231524) is sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CC(C)C[C@H](c1ccc(C(F)(F)F)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+].
What is the InChIKey of sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is LOANEPWHIYMEFP-JTSLOKLJSA-M. The full InChI is InChI=1S/C25H28F6N2O2.Na/c1-15(2)11-20(18-5-8-22(32-14-18)25(29,30)31)33-10-9-16(13-23(34)35)12-21(33)17-3-6-19(7-4-17)24(26,27)28;/h3-8,14-16,20-21H,9-13H2,1-2H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 524.48 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).