4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

C32H28Cl2F2N2O3 — CID 51355014

IUPAC4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)/C=C/c2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C32H28Cl2F2N2O3/c1-31(2,3)16-21-17-38(27(39)14-9-19-7-10-20(11-8-19)30(40)41)29(23-5-4-6-25(34)28(23)36)32(21,18-37)24-13-12-22(33)15-26(24)35/h4-15,21,29H,16-17H2,1-3H3,(H,40,41)/b14-9+/t21-,29-,32-/m1/s1
InChIKeyZWMZMFIFEBBDEP-ZWIPQFNVSA-N
MW597.49 g/mol
LogP8.08
Rot. Bonds6

About 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (PubChem CID 51355014) has the molecular formula C32H28Cl2F2N2O3 and a molecular weight of 597.49 g/mol. Its IUPAC name is 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
PubChem CID51355014
Molecular FormulaC32H28Cl2F2N2O3
Molecular Weight597.49 g/mol
Exact Mass596.14
IUPAC Name4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
SMILESCC(C)(C)C[C@@H]1CN(C(=O)/C=C/c2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C32H28Cl2F2N2O3/c1-31(2,3)16-21-17-38(27(39)14-9-19-7-10-20(11-8-19)30(40)41)29(23-5-4-6-25(34)28(23)36)32(21,18-37)24-13-12-22(33)15-26(24)35/h4-15,21,29H,16-17H2,1-3H3,(H,40,41)/b14-9+/t21-,29-,32-/m1/s1
InChIKeyZWMZMFIFEBBDEP-ZWIPQFNVSA-N
XLogP8.08
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.49
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid (CID 51355014) is 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is CC(C)(C)C[C@@H]1CN(C(=O)/C=C/c2ccc(C(=O)O)cc2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is ZWMZMFIFEBBDEP-ZWIPQFNVSA-N. The full InChI is InChI=1S/C32H28Cl2F2N2O3/c1-31(2,3)16-21-17-38(27(39)14-9-19-7-10-20(11-8-19)30(40)41)29(23-5-4-6-25(34)28(23)36)32(21,18-37)24-13-12-22(33)15-26(24)35/h4-15,21,29H,16-17H2,1-3H3,(H,40,41)/b14-9+/t21-,29-,32-/m1/s1.
What are the key properties of 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid?
4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 597.49 g/mol, XLogP of 8.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 51355014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).