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

C25H28F6N3NaO2 — CID 46231821

IUPACsodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C25H29F6N3O2.Na/c1-15(2)3-8-20(19-9-11-32-23(33-19)25(29,30)31)34-12-10-16(14-22(35)36)13-21(34)17-4-6-18(7-5-17)24(26,27)28;/h4-7,9,11,15-16,20-21H,3,8,10,12-14H2,1-2H3,(H,35,36);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyCDMCOLKKMXAWKC-JTSLOKLJSA-M
MW539.50 g/mol
LogP2.59
Rot. Bonds8

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

sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231821) has the molecular formula C25H28F6N3NaO2 and a molecular weight of 539.50 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231821
Molecular FormulaC25H28F6N3NaO2
Molecular Weight539.50 g/mol
Exact Mass539.20
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C25H29F6N3O2.Na/c1-15(2)3-8-20(19-9-11-32-23(33-19)25(29,30)31)34-12-10-16(14-22(35)36)13-21(34)17-4-6-18(7-5-17)24(26,27)28;/h4-7,9,11,15-16,20-21H,3,8,10,12-14H2,1-2H3,(H,35,36);/q;+1/p-1/t16-,20-,21+;/m1./s1
InChIKeyCDMCOLKKMXAWKC-JTSLOKLJSA-M
XLogP2.59
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.50
LogP ≤ 52.59
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-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231821) is sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-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-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CC(C)CC[C@H](c1ccnc(C(F)(F)F)n1)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-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is CDMCOLKKMXAWKC-JTSLOKLJSA-M. The full InChI is InChI=1S/C25H29F6N3O2.Na/c1-15(2)3-8-20(19-9-11-32-23(33-19)25(29,30)31)34-12-10-16(14-22(35)36)13-21(34)17-4-6-18(7-5-17)24(26,27)28;/h4-7,9,11,15-16,20-21H,3,8,10,12-14H2,1-2H3,(H,35,36);/q;+1/p-1/t16-,20-,21+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 539.50 g/mol, XLogP of 2.59, 8 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-[2-(trifluoromethyl)pyrimidin-4-yl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).