(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile

C29H35Cl2F2N3O3 — CID 57411545

IUPAC(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CCCC(C)(C)[N+](=O)[O-])[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-27(2,3)15-24-29(17-34,20-11-10-18(30)14-22(20)32)25(19-8-6-9-21(31)26(19)33)23(16-37)35(24)13-7-12-28(4,5)36(38)39/h6,8-11,14,23-25,37H,7,12-13,15-16H2,1-5H3/t23-,24-,25-,29-/m0/s1
InChIKeyWNYJRHWKLMBDJU-MGQBIDJDSA-N
MW582.52 g/mol
LogP7.13
Rot. Bonds9

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile (PubChem CID 57411545) has the molecular formula C29H35Cl2F2N3O3 and a molecular weight of 582.52 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-(4-methyl-4-nitropentyl)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-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile
PubChem CID57411545
Molecular FormulaC29H35Cl2F2N3O3
Molecular Weight582.52 g/mol
Exact Mass581.20
IUPAC Name(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CCCC(C)(C)[N+](=O)[O-])[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C29H35Cl2F2N3O3/c1-27(2,3)15-24-29(17-34,20-11-10-18(30)14-22(20)32)25(19-8-6-9-21(31)26(19)33)23(16-37)35(24)13-7-12-28(4,5)36(38)39/h6,8-11,14,23-25,37H,7,12-13,15-16H2,1-5H3/t23-,24-,25-,29-/m0/s1
InChIKeyWNYJRHWKLMBDJU-MGQBIDJDSA-N
XLogP7.13
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile with MolForge

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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-(4-methyl-4-nitropentyl)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-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile (CID 57411545) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)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-(4-methyl-4-nitropentyl)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-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N(CCCC(C)(C)[N+](=O)[O-])[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-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile?
The InChIKey is WNYJRHWKLMBDJU-MGQBIDJDSA-N. The full InChI is InChI=1S/C29H35Cl2F2N3O3/c1-27(2,3)15-24-29(17-34,20-11-10-18(30)14-22(20)32)25(19-8-6-9-21(31)26(19)33)23(16-37)35(24)13-7-12-28(4,5)36(38)39/h6,8-11,14,23-25,37H,7,12-13,15-16H2,1-5H3/t23-,24-,25-,29-/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-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile?
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile has a molecular weight of 582.52 g/mol, XLogP of 7.13, 9 rotatable bonds, 1 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-(4-methyl-4-nitropentyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 57411545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).