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

C29H29F3N2O5 — CID 58993486

IUPACethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H29F3N2O5/c1-2-39-27(35)21-8-9-25(26(17-21)34(36)37)22-14-20(15-24(16-22)29(30,31)32)18-38-19-28(10-12-33-13-11-28)23-6-4-3-5-7-23/h3-9,14-17,33H,2,10-13,18-19H2,1H3
InChIKeyAMBDOYZDOREZRL-UHFFFAOYSA-N
MW542.55 g/mol
LogP6.30
Rot. Bonds9

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

ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 58993486) has the molecular formula C29H29F3N2O5 and a molecular weight of 542.55 g/mol. Its IUPAC name is ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID58993486
Molecular FormulaC29H29F3N2O5
Molecular Weight542.55 g/mol
Exact Mass542.20
IUPAC Nameethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C29H29F3N2O5/c1-2-39-27(35)21-8-9-25(26(17-21)34(36)37)22-14-20(15-24(16-22)29(30,31)32)18-38-19-28(10-12-33-13-11-28)23-6-4-3-5-7-23/h3-9,14-17,33H,2,10-13,18-19H2,1H3
InChIKeyAMBDOYZDOREZRL-UHFFFAOYSA-N
XLogP6.30
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 56.30
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 ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate (CID 58993486) is ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate is CCOC(=O)c1ccc(-c2cc(COCC3(c4ccccc4)CCNCC3)cc(C(F)(F)F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is AMBDOYZDOREZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N2O5/c1-2-39-27(35)21-8-9-25(26(17-21)34(36)37)22-14-20(15-24(16-22)29(30,31)32)18-38-19-28(10-12-33-13-11-28)23-6-4-3-5-7-23/h3-9,14-17,33H,2,10-13,18-19H2,1H3.
What are the key properties of ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate?
ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 542.55 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 58993486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).