4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid

C33H32Cl2F2N2O4 — CID 51355011

IUPAC4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(CC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C33H32Cl2F2N2O4/c1-5-43-27-13-19(9-11-22(27)31(41)42)14-28(40)39-17-20(16-32(2,3)4)33(18-38,24-12-10-21(34)15-26(24)36)30(39)23-7-6-8-25(35)29(23)37/h6-13,15,20,30H,5,14,16-17H2,1-4H3,(H,41,42)/t20-,30-,33-/m1/s1
InChIKeyNCJGKNPUFHQWRG-JSSHLTTDSA-N
MW629.53 g/mol
LogP8.01
Rot. Bonds8

About 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid

4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid (PubChem CID 51355011) has the molecular formula C33H32Cl2F2N2O4 and a molecular weight of 629.53 g/mol. Its IUPAC name is 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid
PubChem CID51355011
Molecular FormulaC33H32Cl2F2N2O4
Molecular Weight629.53 g/mol
Exact Mass628.17
IUPAC Name4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid
SMILESCCOc1cc(CC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C33H32Cl2F2N2O4/c1-5-43-27-13-19(9-11-22(27)31(41)42)14-28(40)39-17-20(16-32(2,3)4)33(18-38,24-12-10-21(34)15-26(24)36)30(39)23-7-6-8-25(35)29(23)37/h6-13,15,20,30H,5,14,16-17H2,1-4H3,(H,41,42)/t20-,30-,33-/m1/s1
InChIKeyNCJGKNPUFHQWRG-JSSHLTTDSA-N
XLogP8.01
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.53
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid?
The IUPAC name of 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid (CID 51355011) is 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid.
What is the SMILES notation for 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid?
The canonical SMILES for 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid is CCOc1cc(CC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid?
The InChIKey is NCJGKNPUFHQWRG-JSSHLTTDSA-N. The full InChI is InChI=1S/C33H32Cl2F2N2O4/c1-5-43-27-13-19(9-11-22(27)31(41)42)14-28(40)39-17-20(16-32(2,3)4)33(18-38,24-12-10-21(34)15-26(24)36)30(39)23-7-6-8-25(35)29(23)37/h6-13,15,20,30H,5,14,16-17H2,1-4H3,(H,41,42)/t20-,30-,33-/m1/s1.
What are the key properties of 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid?
4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid has a molecular weight of 629.53 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]-2-ethoxybenzoic acid is sourced from PubChem (CID 51355011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).