(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

C23H21BrClF3N2O3S — CID 87288264

IUPAC(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(Br)cs1
InChIInChI=1S/C23H21BrClF3N2O3S/c1-21(2,3)9-15-22(11-29,16-8-13(24)10-34-16)17(12-5-4-6-14(25)7-12)18(30-15)19(31)33-20(32)23(26,27)28/h4-8,10,15,17-18,30H,9H2,1-3H3/t15-,17-,18+,22+/m0/s1
InChIKeyOBWPNHDFGABDLM-CTWQGKMFSA-N
MW577.85 g/mol
LogP6.12
Rot. Bonds4

About (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 87288264) has the molecular formula C23H21BrClF3N2O3S and a molecular weight of 577.85 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID87288264
Molecular FormulaC23H21BrClF3N2O3S
Molecular Weight577.85 g/mol
Exact Mass576.01
IUPAC Name(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(Br)cs1
InChIInChI=1S/C23H21BrClF3N2O3S/c1-21(2,3)9-15-22(11-29,16-8-13(24)10-34-16)17(12-5-4-6-14(25)7-12)18(30-15)19(31)33-20(32)23(26,27)28/h4-8,10,15,17-18,30H,9H2,1-3H3/t15-,17-,18+,22+/m0/s1
InChIKeyOBWPNHDFGABDLM-CTWQGKMFSA-N
XLogP6.12
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.85
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 87288264) is (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is CC(C)(C)C[C@@H]1N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1cc(Br)cs1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is OBWPNHDFGABDLM-CTWQGKMFSA-N. The full InChI is InChI=1S/C23H21BrClF3N2O3S/c1-21(2,3)9-15-22(11-29,16-8-13(24)10-34-16)17(12-5-4-6-14(25)7-12)18(30-15)19(31)33-20(32)23(26,27)28/h4-8,10,15,17-18,30H,9H2,1-3H3/t15-,17-,18+,22+/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 577.85 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-4-(4-bromothiophen-2-yl)-3-(3-chlorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87288264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).