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

C24H25F6N2NaO2 — CID 46231469

IUPACsodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)[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/C24H26F6N2O2.Na/c1-14(2)22(17-5-8-20(31-13-17)24(28,29)30)32-10-9-15(12-21(33)34)11-19(32)16-3-6-18(7-4-16)23(25,26)27;/h3-8,13-15,19,22H,9-12H2,1-2H3,(H,33,34);/q;+1/p-1/t15-,19+,22-;/m1./s1
InChIKeyOPIWTEOABCNAIC-GBWPGWRGSA-M
MW510.45 g/mol
LogP2.41
Rot. Bonds6

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

sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231469) has the molecular formula C24H25F6N2NaO2 and a molecular weight of 510.45 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231469
Molecular FormulaC24H25F6N2NaO2
Molecular Weight510.45 g/mol
Exact Mass510.17
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)[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/C24H26F6N2O2.Na/c1-14(2)22(17-5-8-20(31-13-17)24(28,29)30)32-10-9-15(12-21(33)34)11-19(32)16-3-6-18(7-4-16)23(25,26)27;/h3-8,13-15,19,22H,9-12H2,1-2H3,(H,33,34);/q;+1/p-1/t15-,19+,22-;/m1./s1
InChIKeyOPIWTEOABCNAIC-GBWPGWRGSA-M
XLogP2.41
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.45
LogP ≤ 52.41
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-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231469) is sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CC(C)[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)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is OPIWTEOABCNAIC-GBWPGWRGSA-M. The full InChI is InChI=1S/C24H26F6N2O2.Na/c1-14(2)22(17-5-8-20(31-13-17)24(28,29)30)32-10-9-15(12-21(33)34)11-19(32)16-3-6-18(7-4-16)23(25,26)27;/h3-8,13-15,19,22H,9-12H2,1-2H3,(H,33,34);/q;+1/p-1/t15-,19+,22-;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 510.45 g/mol, XLogP of 2.41, 6 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-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).