(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid

C27H29Cl2F4N3O4 — CID 71722774

IUPAC(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28Cl2FN3O2.C2HF3O2/c1-24(2,3)12-18-25(15-10-9-13(26)11-17(15)29-23(25)33)19(21(30-18)22(32)31(4)5)14-7-6-8-16(27)20(14)28;3-2(4,5)1(6)7/h6-11,18-19,21,30H,12H2,1-5H3,(H,29,33);(H,6,7)/t18-,19+,21-,25+;/m1./s1
InChIKeyFOSADYCCPQLKTK-CAYWHIMUSA-N
MW606.44 g/mol
LogP5.60
Rot. Bonds3

About (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid

(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 71722774) has the molecular formula C27H29Cl2F4N3O4 and a molecular weight of 606.44 g/mol. Its IUPAC name is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID71722774
Molecular FormulaC27H29Cl2F4N3O4
Molecular Weight606.44 g/mol
Exact Mass605.15
IUPAC Name(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28Cl2FN3O2.C2HF3O2/c1-24(2,3)12-18-25(15-10-9-13(26)11-17(15)29-23(25)33)19(21(30-18)22(32)31(4)5)14-7-6-8-16(27)20(14)28;3-2(4,5)1(6)7/h6-11,18-19,21,30H,12H2,1-5H3,(H,29,33);(H,6,7)/t18-,19+,21-,25+;/m1./s1
InChIKeyFOSADYCCPQLKTK-CAYWHIMUSA-N
XLogP5.60
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.44
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2'R,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87410021
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87170397
ethyl (2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylate;2,2,2-trifluoroacetic acid
CID 71723202
(2'R,3'R,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-5-fluoro-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid;2,2,2-trifluoroacetic acid
CID 87316477
(2'R,3R,3'S,5'S)-6-chloro-3'-(3-chloro-2-fluorophenyl)-N-[(3S)-3,4-dihydroxybutyl]-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid
CID 71722918
6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylbutyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxylic acid
CID 66632751
6-chloro-3'-(4-chlorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 67287374
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-5'-[2-[(3S,4R)-3,4-dihydroxycyclopentyl]acetyl]-2'-(2,2-dimethylpropyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254101
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 58254168
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxo-N-(3-oxocyclobutyl)spiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide
CID 52937953
(2'R,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3S,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one;(2'S,3R,4'S,5'R)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-hydroxycyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 162200108
(2'S,3R,4'S)-6-chloro-4'-(3-chloro-2-fluorophenyl)-2'-(2,2-dimethylpropyl)-5'-[2-(4-methylcyclohexyl)acetyl]spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 161265658

Frequently Asked Questions

What is the IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid (CID 71722774) is (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H]1N[C@H](CC(C)(C)C)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FOSADYCCPQLKTK-CAYWHIMUSA-N. The full InChI is InChI=1S/C25H28Cl2FN3O2.C2HF3O2/c1-24(2,3)12-18-25(15-10-9-13(26)11-17(15)29-23(25)33)19(21(30-18)22(32)31(4)5)14-7-6-8-16(27)20(14)28;3-2(4,5)1(6)7/h6-11,18-19,21,30H,12H2,1-5H3,(H,29,33);(H,6,7)/t18-,19+,21-,25+;/m1./s1.
What are the key properties of (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid?
(2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 606.44 g/mol, XLogP of 5.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S,3'S,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-N,N-dimethyl-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71722774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).