4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

C26H25F3N2O3 — CID 58993609

IUPAC4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)22-15-19(14-20(16-22)23-8-4-5-9-24(23)31(32)33)17-34-18-25(10-12-30-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,30H,10-13,17-18H2
InChIKeyWKDDEUFKRKNLLN-UHFFFAOYSA-N
MW470.49 g/mol
LogP6.12
Rot. Bonds7

About 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine

4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (PubChem CID 58993609) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.

Molecular Properties

Compound Name4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
PubChem CID58993609
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
SMILESO=[N+]([O-])c1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1
InChIInChI=1S/C26H25F3N2O3/c27-26(28,29)22-15-19(14-20(16-22)23-8-4-5-9-24(23)31(32)33)17-34-18-25(10-12-30-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,30H,10-13,17-18H2
InChIKeyWKDDEUFKRKNLLN-UHFFFAOYSA-N
XLogP6.12
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.49
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[[3-(3-Nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782655
3-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
CID 24782656
4-[[3-(4-Nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 58993461
N,N-dimethyl-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]aniline
CID 122182824
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methoxy]-1-(2-nitrophenyl)ethyl]piperazine
CID 22353141
4-[[3-(4-Methyl-3-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24783680
Ethyl 3-nitro-4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
CID 58993486
N-[4-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]phenyl]acetamide
CID 58993535
Methyl 3-nitro-5-[3-[(4-phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]benzoate
CID 58993680
(3S,4R)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine
CID 69066551
4-[[3-Nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine
CID 69066553
(3R,4S)-4-[[3-nitro-5-(trifluoromethyl)phenyl]methoxy]-3-phenylpiperidine
CID 69066556

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The IUPAC name of 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine (CID 58993609) is 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine.
What is the SMILES notation for 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The canonical SMILES for 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is O=[N+]([O-])c1ccccc1-c1cc(COCC2(c3ccccc3)CCNCC2)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
The InChIKey is WKDDEUFKRKNLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c27-26(28,29)22-15-19(14-20(16-22)23-8-4-5-9-24(23)31(32)33)17-34-18-25(10-12-30-13-11-25)21-6-2-1-3-7-21/h1-9,14-16,30H,10-13,17-18H2.
What are the key properties of 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine?
4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine has a molecular weight of 470.49 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-nitrophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine is sourced from PubChem (CID 58993609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).