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

C23H20BrClF4N2O3S — CID 87344765

IUPAC(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-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](c2cc(Br)cs2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H20BrClF4N2O3S/c1-21(2,3)8-16-22(10-30,13-5-4-12(25)7-14(13)26)17(15-6-11(24)9-35-15)18(31-16)19(32)34-20(33)23(27,28)29/h4-7,9,16-18,31H,8H2,1-3H3/t16-,17-,18+,22-/m0/s1
InChIKeyKLKZHRNOYCMTHC-AYMMHLMVSA-N
MW595.84 g/mol
LogP6.26
Rot. Bonds4

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

(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 87344765) has the molecular formula C23H20BrClF4N2O3S and a molecular weight of 595.84 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID87344765
Molecular FormulaC23H20BrClF4N2O3S
Molecular Weight595.84 g/mol
Exact Mass594.00
IUPAC Name(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-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](c2cc(Br)cs2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H20BrClF4N2O3S/c1-21(2,3)8-16-22(10-30,13-5-4-12(25)7-14(13)26)17(15-6-11(24)9-35-15)18(31-16)19(32)34-20(33)23(27,28)29/h4-7,9,16-18,31H,8H2,1-3H3/t16-,17-,18+,22-/m0/s1
InChIKeyKLKZHRNOYCMTHC-AYMMHLMVSA-N
XLogP6.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.84
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 87344765) is (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-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](c2cc(Br)cs2)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is KLKZHRNOYCMTHC-AYMMHLMVSA-N. The full InChI is InChI=1S/C23H20BrClF4N2O3S/c1-21(2,3)8-16-22(10-30,13-5-4-12(25)7-14(13)26)17(15-6-11(24)9-35-15)18(31-16)19(32)34-20(33)23(27,28)29/h4-7,9,16-18,31H,8H2,1-3H3/t16-,17-,18+,22-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 595.84 g/mol, XLogP of 6.26, 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)-3-(4-bromothiophen-2-yl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87344765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).