methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate

C27H25F3N4O2 — CID 86663066

IUPACmethyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(N3CCC(C)CC3)cc2)c1N=[N+]=[N-]
InChIInChI=1S/C27H25F3N4O2/c1-17-10-12-34(13-11-17)22-8-6-18(7-9-22)23-15-20(16-24(26(35)36-2)25(23)32-33-31)19-4-3-5-21(14-19)27(28,29)30/h3-9,14-17H,10-13H2,1-2H3
InChIKeyHTMSTFJNOGBLFN-UHFFFAOYSA-N
MW494.52 g/mol
LogP8.00
Rot. Bonds5

About methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate

methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate (PubChem CID 86663066) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate
PubChem CID86663066
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC Namemethyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(N3CCC(C)CC3)cc2)c1N=[N+]=[N-]
InChIInChI=1S/C27H25F3N4O2/c1-17-10-12-34(13-11-17)22-8-6-18(7-9-22)23-15-20(16-24(26(35)36-2)25(23)32-33-31)19-4-3-5-21(14-19)27(28,29)30/h3-9,14-17H,10-13H2,1-2H3
InChIKeyHTMSTFJNOGBLFN-UHFFFAOYSA-N
XLogP8.00
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate with MolForge

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Related Compounds

methyl 2-fluoro-5-[3-(trifluoromethyl)phenyl]benzoate
CID 75488127
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
methyl 7-(4-methylpiperazin-1-yl)-3-[3-(trifluoromethyl)phenyl]-9H-carbazole-1-carboxylate
CID 66605172
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]benzoate
CID 25235371
N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758340
methyl 2-amino-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 134634074
methyl 4,5-difluoro-2-[4-(trifluoromethyl)phenyl]benzoate
CID 118835382
ethyl 2-(2-hydroxyethoxy)-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]benzoate
CID 70194205
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322

Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate (CID 86663066) is methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate is COC(=O)c1cc(-c2cccc(C(F)(F)F)c2)cc(-c2ccc(N3CCC(C)CC3)cc2)c1N=[N+]=[N-].
What is the InChIKey of methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
The InChIKey is HTMSTFJNOGBLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-17-10-12-34(13-11-17)22-8-6-18(7-9-22)23-15-20(16-24(26(35)36-2)25(23)32-33-31)19-4-3-5-21(14-19)27(28,29)30/h3-9,14-17H,10-13H2,1-2H3.
What are the key properties of methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate?
methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate has a molecular weight of 494.52 g/mol, XLogP of 8.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-3-[4-(4-methylpiperidin-1-yl)phenyl]-5-[3-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 86663066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).