dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate

C28H25F3N2O5 — CID 102097789

IUPACdimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1NC(c2ccc(C(F)(F)F)cc2)C(NC(=O)c2ccccc2)(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C28H25F3N2O5/c1-37-25(35)22-21(17-9-5-3-6-10-17)27(26(36)38-2,33-24(34)19-11-7-4-8-12-19)23(32-22)18-13-15-20(16-14-18)28(29,30)31/h3-16,21-23,32H,1-2H3,(H,33,34)
InChIKeyBICBIHYLOKETTL-UHFFFAOYSA-N
MW526.51 g/mol
LogP4.02
Rot. Bonds6

About dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate

dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 102097789) has the molecular formula C28H25F3N2O5 and a molecular weight of 526.51 g/mol. Its IUPAC name is dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
PubChem CID102097789
Molecular FormulaC28H25F3N2O5
Molecular Weight526.51 g/mol
Exact Mass526.17
IUPAC Namedimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)C1NC(c2ccc(C(F)(F)F)cc2)C(NC(=O)c2ccccc2)(C(=O)OC)C1c1ccccc1
InChIInChI=1S/C28H25F3N2O5/c1-37-25(35)22-21(17-9-5-3-6-10-17)27(26(36)38-2,33-24(34)19-11-7-4-8-12-19)23(32-22)18-13-15-20(16-14-18)28(29,30)31/h3-16,21-23,32H,1-2H3,(H,33,34)
InChIKeyBICBIHYLOKETTL-UHFFFAOYSA-N
XLogP4.02
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2R,3S,4S,5R)-4-benzamido-3-(4-methoxyphenyl)-5-phenylpyrrolidine-2,4-dicarboxylate
CID 71665023
dimethyl (2R,3S,4S,5R)-4-benzamido-3-naphthalen-2-yl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 134947772
dimethyl 4-benzamido-5-(furan-2-yl)-3-phenylpyrrolidine-2,4-dicarboxylate
CID 102097797
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
methyl (1R,2S,3S,4S)-2-benzamido-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10736424
methyl (2S,5R)-3-benzoyl-5-phenyl-2-[4-(trifluoromethyl)phenyl]-1,2-dihydropyrrole-5-carboxylate
CID 71527702
4-O,4-O'-diethyl 2-O-methyl (2R,3R,5S)-3-phenyl-5-thiophen-2-ylpyrrolidine-2,4,4-tricarboxylate
CID 122234388
dimethyl 2-[4-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1,3-dicarboxylate
CID 164907235
dimethyl 1,2-dibenzamido-3,4-bis(3-methylphenyl)cyclobutane-1,2-dicarboxylate
CID 164673236
cis-dimethyl (2S,3R)-2-nitro-3-[4-(trifluoromethyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 101418216
methyl 5-(3-bromophenyl)-4,4-dicyano-3-phenylpyrrolidine-2-carboxylate
CID 170946010
methyl 3-benzoyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylate
CID 42729596

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate (CID 102097789) is dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate is COC(=O)C1NC(c2ccc(C(F)(F)F)cc2)C(NC(=O)c2ccccc2)(C(=O)OC)C1c1ccccc1.
What is the InChIKey of dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
The InChIKey is BICBIHYLOKETTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5/c1-37-25(35)22-21(17-9-5-3-6-10-17)27(26(36)38-2,33-24(34)19-11-7-4-8-12-19)23(32-22)18-13-15-20(16-14-18)28(29,30)31/h3-16,21-23,32H,1-2H3,(H,33,34).
What are the key properties of dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate?
dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 526.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-benzamido-3-phenyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 102097789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).