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

C24H23F6N2NaO2 — CID 46231471

IUPACsodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIInChI=1S/C24H24F6N2O2.Na/c25-23(26,27)18-6-3-15(4-7-18)19-11-14(12-21(33)34)9-10-32(19)22(16-1-2-16)17-5-8-20(31-13-17)24(28,29)30;/h3-8,13-14,16,19,22H,1-2,9-12H2,(H,33,34);/q;+1/p-1/t14-,19+,22-;/m1./s1
InChIKeyTVKFSPOWHDTPJY-NKAMOCHSSA-M
MW508.44 g/mol
LogP2.17
Rot. Bonds6

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

sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231471) has the molecular formula C24H23F6N2NaO2 and a molecular weight of 508.44 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231471
Molecular FormulaC24H23F6N2NaO2
Molecular Weight508.44 g/mol
Exact Mass508.16
IUPAC Namesodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+]
InChIInChI=1S/C24H24F6N2O2.Na/c25-23(26,27)18-6-3-15(4-7-18)19-11-14(12-21(33)34)9-10-32(19)22(16-1-2-16)17-5-8-20(31-13-17)24(28,29)30;/h3-8,13-14,16,19,22H,1-2,9-12H2,(H,33,34);/q;+1/p-1/t14-,19+,22-;/m1./s1
InChIKeyTVKFSPOWHDTPJY-NKAMOCHSSA-M
XLogP2.17
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.44
LogP ≤ 52.17
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-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231471) is sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN([C@@H](c2ccc(C(F)(F)F)nc2)C2CC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.[Na+].
What is the InChIKey of sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is TVKFSPOWHDTPJY-NKAMOCHSSA-M. The full InChI is InChI=1S/C24H24F6N2O2.Na/c25-23(26,27)18-6-3-15(4-7-18)19-11-14(12-21(33)34)9-10-32(19)22(16-1-2-16)17-5-8-20(31-13-17)24(28,29)30;/h3-8,13-14,16,19,22H,1-2,9-12H2,(H,33,34);/q;+1/p-1/t14-,19+,22-;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 508.44 g/mol, XLogP of 2.17, 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-[(R)-cyclopropyl-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).