6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid

C34H34F6N4O6 — CID 127046727

IUPAC6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C34H34F6N4O6/c1-2-5-27-32(50-23-10-8-21(9-11-23)33(35,36)37,15-4-17-44(27)29(45)24-20-41-16-12-25(24)34(38,39)40)31(48)43-18-13-22(14-19-43)49-28-7-3-6-26(42-28)30(46)47/h3,6-12,16,20,22,27H,2,4-5,13-15,17-19H2,1H3,(H,46,47)/t27-,32+/m1/s1
InChIKeyXIEKMGSSUSEMGG-ZUKKLESISA-N
MW708.66 g/mol
LogP6.50
Rot. Bonds9

About 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid

6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid (PubChem CID 127046727) has the molecular formula C34H34F6N4O6 and a molecular weight of 708.66 g/mol. Its IUPAC name is 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid
PubChem CID127046727
Molecular FormulaC34H34F6N4O6
Molecular Weight708.66 g/mol
Exact Mass708.24
IUPAC Name6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C34H34F6N4O6/c1-2-5-27-32(50-23-10-8-21(9-11-23)33(35,36)37,15-4-17-44(27)29(45)24-20-41-16-12-25(24)34(38,39)40)31(48)43-18-13-22(14-19-43)49-28-7-3-6-26(42-28)30(46)47/h3,6-12,16,20,22,27H,2,4-5,13-15,17-19H2,1H3,(H,46,47)/t27-,32+/m1/s1
InChIKeyXIEKMGSSUSEMGG-ZUKKLESISA-N
XLogP6.50
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.66
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid (CID 127046727) is 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid?
The InChIKey is XIEKMGSSUSEMGG-ZUKKLESISA-N. The full InChI is InChI=1S/C34H34F6N4O6/c1-2-5-27-32(50-23-10-8-21(9-11-23)33(35,36)37,15-4-17-44(27)29(45)24-20-41-16-12-25(24)34(38,39)40)31(48)43-18-13-22(14-19-43)49-28-7-3-6-26(42-28)30(46)47/h3,6-12,16,20,22,27H,2,4-5,13-15,17-19H2,1H3,(H,46,47)/t27-,32+/m1/s1.
What are the key properties of 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid?
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid has a molecular weight of 708.66 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid is sourced from PubChem (CID 127046727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).