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

C25H27F6N2NaO2 — CID 46231522

IUPACsodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate
SMILESCCCC[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/c1-2-3-4-20(18-7-10-22(32-15-18)25(29,30)31)33-12-11-16(14-23(34)35)13-21(33)17-5-8-19(9-6-17)24(26,27)28;/h5-10,15-16,20-21H,2-4,11-14H2,1H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyWWFOAYSQTDFGQI-JTSLOKLJSA-M
MW524.48 g/mol
LogP2.95
Rot. Bonds8

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

sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate (PubChem CID 46231522) has the molecular formula C25H27F6N2NaO2 and a molecular weight of 524.48 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate
PubChem CID46231522
Molecular FormulaC25H27F6N2NaO2
Molecular Weight524.48 g/mol
Exact Mass524.19
IUPAC Namesodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate
SMILESCCCC[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/c1-2-3-4-20(18-7-10-22(32-15-18)25(29,30)31)33-12-11-16(14-23(34)35)13-21(33)17-5-8-19(9-6-17)24(26,27)28;/h5-10,15-16,20-21H,2-4,11-14H2,1H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyWWFOAYSQTDFGQI-JTSLOKLJSA-M
XLogP2.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.48
LogP ≤ 52.95
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)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate (CID 46231522) is sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate is CCCC[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)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate?
The InChIKey is WWFOAYSQTDFGQI-JTSLOKLJSA-M. The full InChI is InChI=1S/C25H28F6N2O2.Na/c1-2-3-4-20(18-7-10-22(32-15-18)25(29,30)31)33-12-11-16(14-23(34)35)13-21(33)17-5-8-19(9-6-17)24(26,27)28;/h5-10,15-16,20-21H,2-4,11-14H2,1H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate has a molecular weight of 524.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).