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

C25H27F6N2NaO3 — CID 46231579

IUPACsodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOCCC[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/C25H28F6N2O3.Na/c1-36-12-2-3-20(18-6-9-22(32-15-18)25(29,30)31)33-11-10-16(14-23(34)35)13-21(33)17-4-7-19(8-5-17)24(26,27)28;/h4-9,15-16,20-21H,2-3,10-14H2,1H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyDLGURUWOJXBSBL-JTSLOKLJSA-M
MW540.48 g/mol
LogP2.18
Rot. Bonds9

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

sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231579) has the molecular formula C25H27F6N2NaO3 and a molecular weight of 540.48 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231579
Molecular FormulaC25H27F6N2NaO3
Molecular Weight540.48 g/mol
Exact Mass540.18
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCOCCC[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/C25H28F6N2O3.Na/c1-36-12-2-3-20(18-6-9-22(32-15-18)25(29,30)31)33-11-10-16(14-23(34)35)13-21(33)17-4-7-19(8-5-17)24(26,27)28;/h4-9,15-16,20-21H,2-3,10-14H2,1H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyDLGURUWOJXBSBL-JTSLOKLJSA-M
XLogP2.18
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231579) is sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-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)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is COCCC[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)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is DLGURUWOJXBSBL-JTSLOKLJSA-M. The full InChI is InChI=1S/C25H28F6N2O3.Na/c1-36-12-2-3-20(18-6-9-22(32-15-18)25(29,30)31)33-11-10-16(14-23(34)35)13-21(33)17-4-7-19(8-5-17)24(26,27)28;/h4-9,15-16,20-21H,2-3,10-14H2,1H3,(H,34,35);/q;+1/p-1/t16-,20-,21+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 540.48 g/mol, XLogP of 2.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[(2S,4R)-1-[(1R)-4-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).