(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate

C29H23Cl2F5N2O4 — CID 87344802

IUPAC(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C29H23Cl2F5N2O4/c1-14-7-10-21(41-14)27(2,3)12-20-28(13-37,17-9-8-15(30)11-19(17)32)22(16-5-4-6-18(31)23(16)33)24(38-20)25(39)42-26(40)29(34,35)36/h4-11,20,22,24,38H,12H2,1-3H3/t20-,22-,24+,28-/m0/s1
InChIKeyWDVLIQLFUAZOGP-ANPRFISOSA-N
MW629.41 g/mol
LogP7.06
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate

(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate (PubChem CID 87344802) has the molecular formula C29H23Cl2F5N2O4 and a molecular weight of 629.41 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
PubChem CID87344802
Molecular FormulaC29H23Cl2F5N2O4
Molecular Weight629.41 g/mol
Exact Mass628.10
IUPAC Name(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
SMILESCc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1
InChIInChI=1S/C29H23Cl2F5N2O4/c1-14-7-10-21(41-14)27(2,3)12-20-28(13-37,17-9-8-15(30)11-19(17)32)22(16-5-4-6-18(31)23(16)33)24(38-20)25(39)42-26(40)29(34,35)36/h4-11,20,22,24,38H,12H2,1-3H3/t20-,22-,24+,28-/m0/s1
InChIKeyWDVLIQLFUAZOGP-ANPRFISOSA-N
XLogP7.06
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.41
LogP ≤ 57.06
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,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)propyl]pyrrolidine-3-carbonitrile;2,2,2-trifluoroacetic acid
CID 57411191
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(5-methylfuran-2-yl)propyl]pyrrolidine-3-carbonitrile
CID 57411192
tert-butyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 59249233
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-N-[(3S)-3,4-dihydroxybutyl]-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxamide
CID 59249240
tert-butyl (2S,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylate
CID 59249301
methyl (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[3-(4-methoxyphenyl)-2,2-dimethylpropyl]pyrrolidine-2-carboxylate
CID 59249436
(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylic acid
CID 59249656
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-[2-methyl-2-(5-methyl-furan-2-yl)-propyl]-pyrrolidine-2-carboxylic acid tert-butyl ester
CID 67296927
[(2S)-4-amino-2-hydroxy-4-oxobutyl] (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate
CID 67296948
rac-(2R,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-fluoro-phenyl)-4-cyano-5-[3-(4-methoxy-phenyl)-2,2-dimethyl-propyl]-pyrrolidine-2-carboxylic acid methyl ester
CID 67297089
rac-(2S,3S,4R,5S)-3-(3-chloro-2-fluoro-phenyl)-4-(4-chloro-2-methoxy-phenyl)-4-cyano-5-(2,2-dimethyl-propyl)-pyrrolidine-2-carboxylic acid tert-butyl ester
CID 67297107
(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3,3-dimethyl-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]-7,7a-dihydro-5H-pyrrolo[1,2-c][1,3]oxazol-1-one
CID 68266321

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate (CID 87344802) is (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate is Cc1ccc(C(C)(C)C[C@@H]2N[C@@H](C(=O)OC(=O)C(F)(F)F)[C@H](c3cccc(Cl)c3F)[C@@]2(C#N)c2ccc(Cl)cc2F)o1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?
The InChIKey is WDVLIQLFUAZOGP-ANPRFISOSA-N. The full InChI is InChI=1S/C29H23Cl2F5N2O4/c1-14-7-10-21(41-14)27(2,3)12-20-28(13-37,17-9-8-15(30)11-19(17)32)22(16-5-4-6-18(31)23(16)33)24(38-20)25(39)42-26(40)29(34,35)36/h4-11,20,22,24,38H,12H2,1-3H3/t20-,22-,24+,28-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate?
(2,2,2-trifluoroacetyl) (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate has a molecular weight of 629.41 g/mol, XLogP of 7.06, 6 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,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-methyl-2-(5-methylfuran-2-yl)propyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 87344802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).