methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C26H20BrClF3NO3 — CID 134959643

IUPACmethyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H20BrClF3NO3/c1-35-24(34)23-25(26(29,30)31,17-5-3-2-4-6-17)20(22(33)16-9-13-19(28)14-10-16)21(32-23)15-7-11-18(27)12-8-15/h2-14,20-21,23,32H,1H3/t20-,21-,23+,25-/m0/s1
InChIKeyJQBPPUOWHURQMD-ISXFXILCSA-N
MW566.80 g/mol
LogP6.29
Rot. Bonds5

About methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate

methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 134959643) has the molecular formula C26H20BrClF3NO3 and a molecular weight of 566.80 g/mol. Its IUPAC name is methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID134959643
Molecular FormulaC26H20BrClF3NO3
Molecular Weight566.80 g/mol
Exact Mass565.03
IUPAC Namemethyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C26H20BrClF3NO3/c1-35-24(34)23-25(26(29,30)31,17-5-3-2-4-6-17)20(22(33)16-9-13-19(28)14-10-16)21(32-23)15-7-11-18(27)12-8-15/h2-14,20-21,23,32H,1H3/t20-,21-,23+,25-/m0/s1
InChIKeyJQBPPUOWHURQMD-ISXFXILCSA-N
XLogP6.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.80
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 134959643) is methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccc(Br)cc2)[C@@H](C(=O)c2ccc(Cl)cc2)[C@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is JQBPPUOWHURQMD-ISXFXILCSA-N. The full InChI is InChI=1S/C26H20BrClF3NO3/c1-35-24(34)23-25(26(29,30)31,17-5-3-2-4-6-17)20(22(33)16-9-13-19(28)14-10-16)21(32-23)15-7-11-18(27)12-8-15/h2-14,20-21,23,32H,1H3/t20-,21-,23+,25-/m0/s1.
What are the key properties of methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 566.80 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5R)-5-(4-bromophenyl)-4-(4-chlorobenzoyl)-3-phenyl-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 134959643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).