methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate

C34H34Cl2F2N2O4 — CID 58222852

IUPACmethyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CCC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC
InChIInChI=1S/C34H34Cl2F2N2O4/c1-33(2,3)17-21-18-40(29(41)14-10-20-9-12-23(32(42)44-5)28(15-20)43-4)31(24-7-6-8-26(36)30(24)38)34(21,19-39)25-13-11-22(35)16-27(25)37/h6-9,11-13,15-16,21,31H,10,14,17-18H2,1-5H3/t21-,31-,34-/m1/s1
InChIKeyMLAFZXVOBVNQGS-WVDIBVNESA-N
MW643.56 g/mol
LogP8.10
Rot. Bonds8

About methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate

methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate (PubChem CID 58222852) has the molecular formula C34H34Cl2F2N2O4 and a molecular weight of 643.56 g/mol. Its IUPAC name is methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate
PubChem CID58222852
Molecular FormulaC34H34Cl2F2N2O4
Molecular Weight643.56 g/mol
Exact Mass642.19
IUPAC Namemethyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate
SMILESCOC(=O)c1ccc(CCC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC
InChIInChI=1S/C34H34Cl2F2N2O4/c1-33(2,3)17-21-18-40(29(41)14-10-20-9-12-23(32(42)44-5)28(15-20)43-4)31(24-7-6-8-26(36)30(24)38)34(21,19-39)25-13-11-22(35)16-27(25)37/h6-9,11-13,15-16,21,31H,10,14,17-18H2,1-5H3/t21-,31-,34-/m1/s1
InChIKeyMLAFZXVOBVNQGS-WVDIBVNESA-N
XLogP8.10
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.56
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate?
The IUPAC name of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate (CID 58222852) is methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate?
The canonical SMILES for methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate is COC(=O)c1ccc(CCC(=O)N2C[C@@H](CC(C)(C)C)[C@](C#N)(c3ccc(Cl)cc3F)[C@H]2c2cccc(Cl)c2F)cc1OC.
What is the InChIKey of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate?
The InChIKey is MLAFZXVOBVNQGS-WVDIBVNESA-N. The full InChI is InChI=1S/C34H34Cl2F2N2O4/c1-33(2,3)17-21-18-40(29(41)14-10-20-9-12-23(32(42)44-5)28(15-20)43-4)31(24-7-6-8-26(36)30(24)38)34(21,19-39)25-13-11-22(35)16-27(25)37/h6-9,11-13,15-16,21,31H,10,14,17-18H2,1-5H3/t21-,31-,34-/m1/s1.
What are the key properties of methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate?
methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate has a molecular weight of 643.56 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2S,3S,4S)-2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-cyano-4-(2,2-dimethylpropyl)pyrrolidin-1-yl]-3-oxopropyl]-2-methoxybenzoate is sourced from PubChem (CID 58222852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).