methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate

C32H26F3NO2 — CID 67089634

IUPACmethyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(C(F)(F)F)cc2)=CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26F3NO2/c1-38-30(37)29-28(23-17-19-27(20-18-23)32(33,34)35)21-22-36(29)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,29H,22H2,1H3
InChIKeyZVFSWVKJKOJZLC-UHFFFAOYSA-N
MW513.56 g/mol
LogP6.94
Rot. Bonds6

About methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate

methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate (PubChem CID 67089634) has the molecular formula C32H26F3NO2 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
PubChem CID67089634
Molecular FormulaC32H26F3NO2
Molecular Weight513.56 g/mol
Exact Mass513.19
IUPAC Namemethyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate
SMILESCOC(=O)C1C(c2ccc(C(F)(F)F)cc2)=CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26F3NO2/c1-38-30(37)29-28(23-17-19-27(20-18-23)32(33,34)35)21-22-36(29)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,29H,22H2,1H3
InChIKeyZVFSWVKJKOJZLC-UHFFFAOYSA-N
XLogP6.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate (CID 67089634) is methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate is COC(=O)C1C(c2ccc(C(F)(F)F)cc2)=CCN1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
The InChIKey is ZVFSWVKJKOJZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NO2/c1-38-30(37)29-28(23-17-19-27(20-18-23)32(33,34)35)21-22-36(29)31(24-11-5-2-6-12-24,25-13-7-3-8-14-25)26-15-9-4-10-16-26/h2-21,29H,22H2,1H3.
What are the key properties of methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate?
methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(trifluoromethyl)phenyl]-1-trityl-2,5-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 67089634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).