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

C27H31F6N2NaO2 — CID 46231577

IUPACsodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate
SMILESCCCCCC[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/C27H32F6N2O2.Na/c1-2-3-4-5-6-22(20-9-12-24(34-17-20)27(31,32)33)35-14-13-18(16-25(36)37)15-23(35)19-7-10-21(11-8-19)26(28,29)30;/h7-12,17-18,22-23H,2-6,13-16H2,1H3,(H,36,37);/q;+1/p-1/t18-,22-,23+;/m1./s1
InChIKeyYJPQFCOIJAWMIC-JJKVBFQYSA-M
MW552.54 g/mol
LogP3.73
Rot. Bonds10

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

sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate (PubChem CID 46231577) has the molecular formula C27H31F6N2NaO2 and a molecular weight of 552.54 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate
PubChem CID46231577
Molecular FormulaC27H31F6N2NaO2
Molecular Weight552.54 g/mol
Exact Mass552.22
IUPAC Namesodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate
SMILESCCCCCC[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/C27H32F6N2O2.Na/c1-2-3-4-5-6-22(20-9-12-24(34-17-20)27(31,32)33)35-14-13-18(16-25(36)37)15-23(35)19-7-10-21(11-8-19)26(28,29)30;/h7-12,17-18,22-23H,2-6,13-16H2,1H3,(H,36,37);/q;+1/p-1/t18-,22-,23+;/m1./s1
InChIKeyYJPQFCOIJAWMIC-JJKVBFQYSA-M
XLogP3.73
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.54
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate (CID 46231577) is sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]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]heptyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate is CCCCCC[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]heptyl]piperidin-4-yl]acetate?
The InChIKey is YJPQFCOIJAWMIC-JJKVBFQYSA-M. The full InChI is InChI=1S/C27H32F6N2O2.Na/c1-2-3-4-5-6-22(20-9-12-24(34-17-20)27(31,32)33)35-14-13-18(16-25(36)37)15-23(35)19-7-10-21(11-8-19)26(28,29)30;/h7-12,17-18,22-23H,2-6,13-16H2,1H3,(H,36,37);/q;+1/p-1/t18-,22-,23+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate has a molecular weight of 552.54 g/mol, XLogP of 3.73, 10 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]heptyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).