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

C28H34F3N2NaO2 — CID 46231753

IUPACsodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C28H35F3N2O2.Na/c1-18(2)3-12-25(22-8-11-24(32-17-22)20-4-5-20)33-14-13-19(16-27(34)35)15-26(33)21-6-9-23(10-7-21)28(29,30)31;/h6-11,17-20,25-26H,3-5,12-16H2,1-2H3,(H,34,35);/q;+1/p-1/t19-,25-,26+;/m1./s1
InChIKeyKMQBGFAMYGOHQP-UEOYQPODSA-M
MW510.58 g/mol
LogP3.05
Rot. Bonds9

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

sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (PubChem CID 46231753) has the molecular formula C28H34F3N2NaO2 and a molecular weight of 510.58 g/mol. Its IUPAC name is sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namesodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
PubChem CID46231753
Molecular FormulaC28H34F3N2NaO2
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Namesodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
SMILESCC(C)CC[C@H](c1ccc(C2CC2)nc1)N1CC[C@@H](CC(=O)[O-])C[C@H]1c1ccc(C(F)(F)F)cc1.[Na+]
InChIInChI=1S/C28H35F3N2O2.Na/c1-18(2)3-12-25(22-8-11-24(32-17-22)20-4-5-20)33-14-13-19(16-27(34)35)15-26(33)21-6-9-23(10-7-21)28(29,30)31;/h6-11,17-20,25-26H,3-5,12-16H2,1-2H3,(H,34,35);/q;+1/p-1/t19-,25-,26+;/m1./s1
InChIKeyKMQBGFAMYGOHQP-UEOYQPODSA-M
XLogP3.05
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.05
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)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The IUPAC name of sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate (CID 46231753) is sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate.
What is the SMILES notation for sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The canonical SMILES for sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is CC(C)CC[C@H](c1ccc(C2CC2)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)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
The InChIKey is KMQBGFAMYGOHQP-UEOYQPODSA-M. The full InChI is InChI=1S/C28H35F3N2O2.Na/c1-18(2)3-12-25(22-8-11-24(32-17-22)20-4-5-20)33-14-13-19(16-27(34)35)15-26(33)21-6-9-23(10-7-21)28(29,30)31;/h6-11,17-20,25-26H,3-5,12-16H2,1-2H3,(H,34,35);/q;+1/p-1/t19-,25-,26+;/m1./s1.
What are the key properties of sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate?
sodium 2-[(2S,4R)-1-[(1R)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate has a molecular weight of 510.58 g/mol, XLogP of 3.05, 9 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)-1-(6-cyclopropyl-3-pyridinyl)-4-methylpentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate is sourced from PubChem (CID 46231753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).