sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

C27H35F3N3NaO2 — CID 46231749

IUPACsodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C27H36F3N3O2.Na/c1-17(2)5-10-23(26-31-15-21(16-32-26)18(3)4)33-12-11-19(14-25(34)35)13-24(33)20-6-8-22(9-7-20)27(28,29)30;/h6-9,15-19,23-24H,5,10-14H2,1-4H3,(H,34,35);/q;+1/p-1/t19-,23-,24+;/m1./s1
InChIKeyIPUJNLYOMUMYHW-QMOHAWMYSA-M
MW513.58 g/mol
LogP2.69
Rot. Bonds9

About sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate

sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231749) has the molecular formula C27H35F3N3NaO2 and a molecular weight of 513.58 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231749
Molecular FormulaC27H35F3N3NaO2
Molecular Weight513.58 g/mol
Exact Mass513.26
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ncc(C(C)C)cn1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C27H36F3N3O2.Na/c1-17(2)5-10-23(26-31-15-21(16-32-26)18(3)4)33-12-11-19(14-25(34)35)13-24(33)20-6-8-22(9-7-20)27(28,29)30;/h6-9,15-19,23-24H,5,10-14H2,1-4H3,(H,34,35);/q;+1/p-1/t19-,23-,24+;/m1./s1
InChIKeyIPUJNLYOMUMYHW-QMOHAWMYSA-M
XLogP2.69
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231749) is sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CC(C)CC[C@H](c1ncc(C(C)C)cn1)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-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is IPUJNLYOMUMYHW-QMOHAWMYSA-M. The full InChI is InChI=1S/C27H36F3N3O2.Na/c1-17(2)5-10-23(26-31-15-21(16-32-26)18(3)4)33-12-11-19(14-25(34)35)13-24(33)20-6-8-22(9-7-20)27(28,29)30;/h6-9,15-19,23-24H,5,10-14H2,1-4H3,(H,34,35);/q;+1/p-1/t19-,23-,24+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 513.58 g/mol, XLogP of 2.69, 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-methyl-1-(5-propan-2-ylpyrimidin-2-yl)pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).