methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate

C28H27F3N2O5 — CID 58993680

IUPACmethyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H27F3N2O5/c1-37-26(34)22-13-21(15-25(16-22)33(35)36)20-11-19(12-24(14-20)28(29,30)31)17-38-18-27(7-9-32-10-8-27)23-5-3-2-4-6-23/h2-6,11-16,32H,7-10,17-18H2,1H3
InChIKeyJIZFIJUHNOIJNL-UHFFFAOYSA-N
MW528.53 g/mol
LogP5.91
Rot. Bonds8

About methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate

methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 58993680) has the molecular formula C28H27F3N2O5 and a molecular weight of 528.53 g/mol. Its IUPAC name is methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID58993680
Molecular FormulaC28H27F3N2O5
Molecular Weight528.53 g/mol
Exact Mass528.19
IUPAC Namemethyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C28H27F3N2O5/c1-37-26(34)22-13-21(15-25(16-22)33(35)36)20-11-19(12-24(14-20)28(29,30)31)17-38-18-27(7-9-32-10-8-27)23-5-3-2-4-6-23/h2-6,11-16,32H,7-10,17-18H2,1H3
InChIKeyJIZFIJUHNOIJNL-UHFFFAOYSA-N
XLogP5.91
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate (CID 58993680) is methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is JIZFIJUHNOIJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O5/c1-37-26(34)22-13-21(15-25(16-22)33(35)36)20-11-19(12-24(14-20)28(29,30)31)17-38-18-27(7-9-32-10-8-27)23-5-3-2-4-6-23/h2-6,11-16,32H,7-10,17-18H2,1H3.
What are the key properties of methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 528.53 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 58993680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).