(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

C33H35Cl2F5N2O4 — CID 57411191

About (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

(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 (PubChem CID 57411191) has the molecular formula C33H35Cl2F5N2O4 and a molecular weight of 689.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 57411191
• Molecular Formula: C33H35Cl2F5N2O4
• Molecular Weight: 689.55 g/mol
• Exact Mass: 688.19
• IUPAC Name: (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
• SMILES: Cc1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)o1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H34Cl2F2N2O2.C2HF3O2/c1-19-10-12-21(39-19)7-6-14-37-26(17-38)28(22-8-5-9-24(33)29(22)35)31(18-36,27(37)16-30(2,3)4)23-13-11-20(32)15-25(23)34;3-2(4,5)1(6)7/h5,8-13,15,26-28,38H,6-7,14,16-17H2,1-4H3;(H,6,7)/t26-,27-,28-,31-;/m0./s1
• InChIKey: SGSJZOFPBIVIOI-LTQJSTEVSA-N
• XLogP: 8.47
• TPSA: 97.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.55
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is Cc1ccc(CCCN2[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@@H](c3cccc(Cl)c3F)[C@@H]2CO)o1.O=C(O)C(F)(F)F.

What is the InChIKey of (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?

The InChIKey is SGSJZOFPBIVIOI-LTQJSTEVSA-N. The full InChI is InChI=1S/C31H34Cl2F2N2O2.C2HF3O2/c1-19-10-12-21(39-19)7-6-14-37-26(17-38)28(22-8-5-9-24(33)29(22)35)31(18-36,27(37)16-30(2,3)4)23-13-11-20(32)15-25(23)34;3-2(4,5)1(6)7/h5,8-13,15,26-28,38H,6-7,14,16-17H2,1-4H3;(H,6,7)/t26-,27-,28-,31-;/m0./s1.

What are the key properties of (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?

(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 has a molecular weight of 689.55 g/mol, XLogP of 8.47, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 57411191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).