(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile

C30H36Cl2F2N2O2 — CID 57411424

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile (PubChem CID 57411424) has the molecular formula C30H36Cl2F2N2O2 and a molecular weight of 565.53 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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile.

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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile
• PubChem CID: 57411424
• Molecular Formula: C30H36Cl2F2N2O2
• Molecular Weight: 565.53 g/mol
• Exact Mass: 564.21
• IUPAC Name: (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile
• SMILES: CC(C)(C)C[C@@H]1N(CCC2CCOCC2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
• InChI: InChI=1S/C30H36Cl2F2N2O2/c1-29(2,3)16-26-30(18-35,22-8-7-20(31)15-24(22)33)27(21-5-4-6-23(32)28(21)34)25(17-37)36(26)12-9-19-10-13-38-14-11-19/h4-8,15,19,25-27,37H,9-14,16-17H2,1-3H3/t25-,26-,27-,30-/m0/s1
• InChIKey: MZMYWAWAMSTUIE-YRUYCOJQSA-N
• XLogP: 7.11
• TPSA: 56.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile?

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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile (CID 57411424) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile.

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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile?

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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N(CCC2CCOCC2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.

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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile?

The InChIKey is MZMYWAWAMSTUIE-YRUYCOJQSA-N. The full InChI is InChI=1S/C30H36Cl2F2N2O2/c1-29(2,3)16-26-30(18-35,22-8-7-20(31)15-24(22)33)27(21-5-4-6-23(32)28(21)34)25(17-37)36(26)12-9-19-10-13-38-14-11-19/h4-8,15,19,25-27,37H,9-14,16-17H2,1-3H3/t25-,26-,27-,30-/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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile?

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile has a molecular weight of 565.53 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-[2-(oxan-4-yl)ethyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 57411424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).