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

C25H21Cl2F5N2O3 — CID 87344689

IUPAC(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-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(F)cc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H21Cl2F5N2O3/c1-23(2,3)10-18-24(11-33,16-5-4-13(26)9-17(16)29)19(12-6-14(27)8-15(28)7-12)20(34-18)21(35)37-22(36)25(30,31)32/h4-9,18-20,34H,10H2,1-3H3/t18-,19-,20+,24-/m0/s1
InChIKeyKSVPMZQIIKEFDP-KTIHBUSBSA-N
MW563.35 g/mol
LogP6.23
Rot. Bonds4

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

(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (PubChem CID 87344689) has the molecular formula C25H21Cl2F5N2O3 and a molecular weight of 563.35 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
PubChem CID87344689
Molecular FormulaC25H21Cl2F5N2O3
Molecular Weight563.35 g/mol
Exact Mass562.08
IUPAC Name(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-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(F)cc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C25H21Cl2F5N2O3/c1-23(2,3)10-18-24(11-33,16-5-4-13(26)9-17(16)29)19(12-6-14(27)8-15(28)7-12)20(34-18)21(35)37-22(36)25(30,31)32/h4-9,18-20,34H,10H2,1-3H3/t18-,19-,20+,24-/m0/s1
InChIKeyKSVPMZQIIKEFDP-KTIHBUSBSA-N
XLogP6.23
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.35
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(2,3-difluorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87344574
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-3-phenylpyrrolidine-2-carboxylate
CID 172702197
tert-butyl (2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249632
tert-butyl (2R,3S,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(5-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249389
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2-methyl-2-phenylpropyl)pyrrolidine-2-carboxylate
CID 87344789
(2S)-3-(3-chloro-4-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 70942215
(2S,3R,4R,5S)-3-(3-bromophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249608
(2,2,2-trifluoroacetyl) (2R,3S,4S,5S)-3-(3-chloro-2-fluorophenyl)-4-(5-chloro-2-pyridinyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 87288273
(4S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 138110054
(2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 59249429
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid;ethane
CID 138958210
(2R,3R,4R,5S)-4-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
CID 59249347

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate (CID 87344689) is (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-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-(3-chloro-5-fluorophenyl)-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(F)cc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
The InChIKey is KSVPMZQIIKEFDP-KTIHBUSBSA-N. The full InChI is InChI=1S/C25H21Cl2F5N2O3/c1-23(2,3)10-18-24(11-33,16-5-4-13(26)9-17(16)29)19(12-6-14(27)8-15(28)7-12)20(34-18)21(35)37-22(36)25(30,31)32/h4-9,18-20,34H,10H2,1-3H3/t18-,19-,20+,24-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate has a molecular weight of 563.35 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2R,3R,4R,5S)-3-(3-chloro-5-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 87344689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).