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

C35H36F6N4O6 — CID 127046726

IUPACmethyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
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)OC)n2)CC1
InChIInChI=1S/C35H36F6N4O6/c1-3-6-28-33(51-24-11-9-22(10-12-24)34(36,37)38,16-5-18-45(28)30(46)25-21-42-17-13-26(25)35(39,40)41)32(48)44-19-14-23(15-20-44)50-29-8-4-7-27(43-29)31(47)49-2/h4,7-13,17,21,23,28H,3,5-6,14-16,18-20H2,1-2H3/t28-,33+/m1/s1
InChIKeyOZOQXBOYGFJIDJ-YDYNHKSESA-N
MW722.68 g/mol
LogP6.59
Rot. Bonds9

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

methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate (PubChem CID 127046726) has the molecular formula C35H36F6N4O6 and a molecular weight of 722.68 g/mol. Its IUPAC name is methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
PubChem CID127046726
Molecular FormulaC35H36F6N4O6
Molecular Weight722.68 g/mol
Exact Mass722.25
IUPAC Namemethyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
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)OC)n2)CC1
InChIInChI=1S/C35H36F6N4O6/c1-3-6-28-33(51-24-11-9-22(10-12-24)34(36,37)38,16-5-18-45(28)30(46)25-21-42-17-13-26(25)35(39,40)41)32(48)44-19-14-23(15-20-44)50-29-8-4-7-27(43-29)31(47)49-2/h4,7-13,17,21,23,28H,3,5-6,14-16,18-20H2,1-2H3/t28-,33+/m1/s1
InChIKeyOZOQXBOYGFJIDJ-YDYNHKSESA-N
XLogP6.59
TPSA111.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.68
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate?
The IUPAC name of methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate (CID 127046726) is methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate?
The canonical SMILES for methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate 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)OC)n2)CC1.
What is the InChIKey of methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate?
The InChIKey is OZOQXBOYGFJIDJ-YDYNHKSESA-N. The full InChI is InChI=1S/C35H36F6N4O6/c1-3-6-28-33(51-24-11-9-22(10-12-24)34(36,37)38,16-5-18-45(28)30(46)25-21-42-17-13-26(25)35(39,40)41)32(48)44-19-14-23(15-20-44)50-29-8-4-7-27(43-29)31(47)49-2/h4,7-13,17,21,23,28H,3,5-6,14-16,18-20H2,1-2H3/t28-,33+/m1/s1.
What are the key properties of methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate?
methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate has a molecular weight of 722.68 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate is sourced from PubChem (CID 127046726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).