[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate

C31H35Cl2F2N3O3 — CID 151854621

About [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate

[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate (PubChem CID 151854621) has the molecular formula C31H35Cl2F2N3O3 and a molecular weight of 606.54 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate
• PubChem CID: 151854621
• Molecular Formula: C31H35Cl2F2N3O3
• Molecular Weight: 606.54 g/mol
• Exact Mass: 605.20
• IUPAC Name: [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate
• SMILES: CC(=O)OCC1CCN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)CC1
• InChI: InChI=1S/C31H35Cl2F2N3O3/c1-18(39)41-16-19-10-12-38(13-11-19)29(40)28-26(21-6-5-7-23(33)27(21)35)31(17-36,25(37-28)15-30(2,3)4)22-9-8-20(32)14-24(22)34/h5-9,14,19,25-26,28,37H,10-13,15-16H2,1-4H3/t25-,26-,28+,31-/m0/s1
• InChIKey: SJKMRNZCLYQLJP-QBEYULMJSA-N
• XLogP: 6.40
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.54
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate?

The IUPAC name of [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate (CID 151854621) is [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate.

What is the SMILES notation for [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate?

The canonical SMILES for [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate is CC(=O)OCC1CCN(C(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)CC1.

What is the InChIKey of [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate?

The InChIKey is SJKMRNZCLYQLJP-QBEYULMJSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O3/c1-18(39)41-16-19-10-12-38(13-11-19)29(40)28-26(21-6-5-7-23(33)27(21)35)31(17-36,25(37-28)15-30(2,3)4)22-9-8-20(32)14-24(22)34/h5-9,14,19,25-26,28,37H,10-13,15-16H2,1-4H3/t25-,26-,28+,31-/m0/s1.

What are the key properties of [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate?

[1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate has a molecular weight of 606.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]piperidin-4-yl]methyl acetate is sourced from PubChem (CID 151854621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).