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

C26H27F6N2NaO2 — CID 46231526

IUPACsodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIInChI=1S/C26H28F6N2O2.Na/c27-25(28,29)20-7-4-18(5-8-20)21-13-17(14-24(35)36)10-11-34(21)22(12-16-2-1-3-16)19-6-9-23(33-15-19)26(30,31)32;/h4-9,15-17,21-22H,1-3,10-14H2,(H,35,36);/q;+1/p-1/t17-,21+,22-;/m1./s1
InChIKeyDNUYGMNQOVIGHS-VELQMZPHSA-M
MW536.49 g/mol
LogP2.95
Rot. Bonds7

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

sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231526) has the molecular formula C26H27F6N2NaO2 and a molecular weight of 536.49 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231526
Molecular FormulaC26H27F6N2NaO2
Molecular Weight536.49 g/mol
Exact Mass536.19
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIInChI=1S/C26H28F6N2O2.Na/c27-25(28,29)20-7-4-18(5-8-20)21-13-17(14-24(35)36)10-11-34(21)22(12-16-2-1-3-16)19-6-9-23(33-15-19)26(30,31)32;/h4-9,15-17,21-22H,1-3,10-14H2,(H,35,36);/q;+1/p-1/t17-,21+,22-;/m1./s1
InChIKeyDNUYGMNQOVIGHS-VELQMZPHSA-M
XLogP2.95
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
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)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231526) is sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN([C@H](CC2CCC2)c2ccc(C(F)(F)F)nc2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+].
What is the InChIKey of sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is DNUYGMNQOVIGHS-VELQMZPHSA-M. The full InChI is InChI=1S/C26H28F6N2O2.Na/c27-25(28,29)20-7-4-18(5-8-20)21-13-17(14-24(35)36)10-11-34(21)22(12-16-2-1-3-16)19-6-9-23(33-15-19)26(30,31)32;/h4-9,15-17,21-22H,1-3,10-14H2,(H,35,36);/q;+1/p-1/t17-,21+,22-;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 536.49 g/mol, XLogP of 2.95, 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)-2-cyclobutyl-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).