4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid

C33H33Cl2F2N3O4 — CID 56602750

IUPAC4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
SMILESCCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C33H33Cl2F2N3O4/c1-6-40-26(16-32(2,3)4)33(17-38,22-13-10-18(34)14-24(22)36)27(21-8-7-9-23(35)28(21)37)29(40)30(41)39-19-11-12-20(31(42)43)25(15-19)44-5/h7-15,26-27,29H,6,16H2,1-5H3,(H,39,41)(H,42,43)/t26-,27-,29+,33-/m0/s1
InChIKeyUIUZYDOZIVJSTK-HNZCNSHZSA-N
MW644.55 g/mol
LogP7.67
Rot. Bonds8

About 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid

4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid (PubChem CID 56602750) has the molecular formula C33H33Cl2F2N3O4 and a molecular weight of 644.55 g/mol. Its IUPAC name is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
PubChem CID56602750
Molecular FormulaC33H33Cl2F2N3O4
Molecular Weight644.55 g/mol
Exact Mass643.18
IUPAC Name4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid
SMILESCCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(OC)c1
InChIInChI=1S/C33H33Cl2F2N3O4/c1-6-40-26(16-32(2,3)4)33(17-38,22-13-10-18(34)14-24(22)36)27(21-8-7-9-23(35)28(21)37)29(40)30(41)39-19-11-12-20(31(42)43)25(15-19)44-5/h7-15,26-27,29H,6,16H2,1-5H3,(H,39,41)(H,42,43)/t26-,27-,29+,33-/m0/s1
InChIKeyUIUZYDOZIVJSTK-HNZCNSHZSA-N
XLogP7.67
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.55
LogP ≤ 57.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The IUPAC name of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid (CID 56602750) is 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid.
What is the SMILES notation for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The canonical SMILES for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid is CCN1[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@@H](c2cccc(Cl)c2F)[C@@H]1C(=O)Nc1ccc(C(=O)O)c(OC)c1.
What is the InChIKey of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
The InChIKey is UIUZYDOZIVJSTK-HNZCNSHZSA-N. The full InChI is InChI=1S/C33H33Cl2F2N3O4/c1-6-40-26(16-32(2,3)4)33(17-38,22-13-10-18(34)14-24(22)36)27(21-8-7-9-23(35)28(21)37)29(40)30(41)39-19-11-12-20(31(42)43)25(15-19)44-5/h7-15,26-27,29H,6,16H2,1-5H3,(H,39,41)(H,42,43)/t26-,27-,29+,33-/m0/s1.
What are the key properties of 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid?
4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid has a molecular weight of 644.55 g/mol, XLogP of 7.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-2-methoxybenzoic acid is sourced from PubChem (CID 56602750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).