methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate

C33H36F3N3O4 — CID 58456807

IUPACmethyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(CC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H36F3N3O4/c1-42-32(41)25-4-2-24(3-5-25)22-38-16-12-23(13-17-38)20-30(40)26-6-11-31(37-21-26)43-29-14-18-39(19-15-29)28-9-7-27(8-10-28)33(34,35)36/h2-11,21,23,29H,12-20,22H2,1H3
InChIKeyXREQZIJAIVQXRF-UHFFFAOYSA-N
MW595.66 g/mol
LogP6.42
Rot. Bonds9

About methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate

methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate (PubChem CID 58456807) has the molecular formula C33H36F3N3O4 and a molecular weight of 595.66 g/mol. Its IUPAC name is methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate
PubChem CID58456807
Molecular FormulaC33H36F3N3O4
Molecular Weight595.66 g/mol
Exact Mass595.27
IUPAC Namemethyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCC(CC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C33H36F3N3O4/c1-42-32(41)25-4-2-24(3-5-25)22-38-16-12-23(13-17-38)20-30(40)26-6-11-31(37-21-26)43-29-14-18-39(19-15-29)28-9-7-27(8-10-28)33(34,35)36/h2-11,21,23,29H,12-20,22H2,1H3
InChIKeyXREQZIJAIVQXRF-UHFFFAOYSA-N
XLogP6.42
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.66
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate (CID 58456807) is methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCC(CC(=O)c3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is XREQZIJAIVQXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N3O4/c1-42-32(41)25-4-2-24(3-5-25)22-38-16-12-23(13-17-38)20-30(40)26-6-11-31(37-21-26)43-29-14-18-39(19-15-29)28-9-7-27(8-10-28)33(34,35)36/h2-11,21,23,29H,12-20,22H2,1H3.
What are the key properties of methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate?
methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 595.66 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[2-oxo-2-[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-3-pyridinyl]ethyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 58456807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).