methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate

C32H30Cl2F3N3O3 — CID 53357095

IUPACmethyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F
InChIInChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)14-25-32(16-38,21-11-9-18(33)13-24(21)36)26(20-6-5-7-22(34)27(20)37)28(40-25)29(41)39-15-17-8-10-19(23(35)12-17)30(42)43-4/h5-13,25-26,28,40H,14-15H2,1-4H3,(H,39,41)/t25-,26-,28+,32-/m0/s1
InChIKeyKNFDTAZQCQDLMG-ULWUHOHFSA-N
MW632.51 g/mol
LogP6.84
Rot. Bonds7

About methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate

methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate (PubChem CID 53357095) has the molecular formula C32H30Cl2F3N3O3 and a molecular weight of 632.51 g/mol. Its IUPAC name is methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate
PubChem CID53357095
Molecular FormulaC32H30Cl2F3N3O3
Molecular Weight632.51 g/mol
Exact Mass631.16
IUPAC Namemethyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F
InChIInChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)14-25-32(16-38,21-11-9-18(33)13-24(21)36)26(20-6-5-7-22(34)27(20)37)28(40-25)29(41)39-15-17-8-10-19(23(35)12-17)30(42)43-4/h5-13,25-26,28,40H,14-15H2,1-4H3,(H,39,41)/t25-,26-,28+,32-/m0/s1
InChIKeyKNFDTAZQCQDLMG-ULWUHOHFSA-N
XLogP6.84
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.51
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate (CID 53357095) is methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate is COC(=O)c1ccc(CNC(=O)[C@@H]2N[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1F.
What is the InChIKey of methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate?
The InChIKey is KNFDTAZQCQDLMG-ULWUHOHFSA-N. The full InChI is InChI=1S/C32H30Cl2F3N3O3/c1-31(2,3)14-25-32(16-38,21-11-9-18(33)13-24(21)36)26(20-6-5-7-22(34)27(20)37)28(40-25)29(41)39-15-17-8-10-19(23(35)12-17)30(42)43-4/h5-13,25-26,28,40H,14-15H2,1-4H3,(H,39,41)/t25-,26-,28+,32-/m0/s1.
What are the key properties of methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate?
methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate has a molecular weight of 632.51 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carbonyl]amino]methyl]-2-fluorobenzoate is sourced from PubChem (CID 53357095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).