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

C28H28F3NO3 — CID 58993503

IUPACmethyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H28F3NO3/c1-34-26(33)22-9-7-21(8-10-22)23-15-20(16-25(17-23)28(29,30)31)18-35-19-27(11-13-32-14-12-27)24-5-3-2-4-6-24/h2-10,15-17,32H,11-14,18-19H2,1H3
InChIKeyGRUCCLVNQQRADI-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.00
Rot. Bonds7

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

methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 58993503) has the molecular formula C28H28F3NO3 and a molecular weight of 483.53 g/mol. Its IUPAC name is methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID58993503
Molecular FormulaC28H28F3NO3
Molecular Weight483.53 g/mol
Exact Mass483.20
IUPAC Namemethyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C28H28F3NO3/c1-34-26(33)22-9-7-21(8-10-22)23-15-20(16-25(17-23)28(29,30)31)18-35-19-27(11-13-32-14-12-27)24-5-3-2-4-6-24/h2-10,15-17,32H,11-14,18-19H2,1H3
InChIKeyGRUCCLVNQQRADI-UHFFFAOYSA-N
XLogP6.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate (CID 58993503) is methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is GRUCCLVNQQRADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO3/c1-34-26(33)22-9-7-21(8-10-22)23-15-20(16-25(17-23)28(29,30)31)18-35-19-27(11-13-32-14-12-27)24-5-3-2-4-6-24/h2-10,15-17,32H,11-14,18-19H2,1H3.
What are the key properties of methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 483.53 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 58993503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).