methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate

C23H22F3N5O4 — CID 76900607

IUPACmethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)ncc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4/c1-14-7-8-15(35-20-11-17(22(33)34-2)18(12-27-20)23(24,25)26)13-30(14)21(32)16-5-3-4-6-19(16)31-28-9-10-29-31/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyHCOYXYNEARNHMC-HUUCEWRRSA-N
MW489.45 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate

methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate (PubChem CID 76900607) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate
PubChem CID76900607
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Namemethyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate
SMILESCOC(=O)c1cc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)ncc1C(F)(F)F
InChIInChI=1S/C23H22F3N5O4/c1-14-7-8-15(35-20-11-17(22(33)34-2)18(12-27-20)23(24,25)26)13-30(14)21(32)16-5-3-4-6-19(16)31-28-9-10-29-31/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1
InChIKeyHCOYXYNEARNHMC-HUUCEWRRSA-N
XLogP3.54
TPSA99.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate?
The IUPAC name of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate (CID 76900607) is methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate is COC(=O)c1cc(O[C@@H]2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)C2)ncc1C(F)(F)F.
What is the InChIKey of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate?
The InChIKey is HCOYXYNEARNHMC-HUUCEWRRSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-14-7-8-15(35-20-11-17(22(33)34-2)18(12-27-20)23(24,25)26)13-30(14)21(32)16-5-3-4-6-19(16)31-28-9-10-29-31/h3-6,9-12,14-15H,7-8,13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate?
methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-5-(trifluoromethyl)pyridine-4-carboxylate is sourced from PubChem (CID 76900607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).