4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide

C34H28FN3O5 — CID 23960299

IUPAC4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccccc3)N(C(=O)c3ccc(F)cc3)C2C(N)=O)cc1OC
InChIInChI=1S/C34H28FN3O5/c1-42-26-17-14-24(18-27(26)43-2)28-29(32(39)22-10-8-20(19-36)9-11-22)30(21-6-4-3-5-7-21)38(31(28)33(37)40)34(41)23-12-15-25(35)16-13-23/h3-18,28-31H,1-2H3,(H2,37,40)
InChIKeyDAUCIUSFCYCRCW-UHFFFAOYSA-N
MW577.61 g/mol
LogP5.05
Rot. Bonds8

About 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide

4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide (PubChem CID 23960299) has the molecular formula C34H28FN3O5 and a molecular weight of 577.61 g/mol. Its IUPAC name is 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide
PubChem CID23960299
Molecular FormulaC34H28FN3O5
Molecular Weight577.61 g/mol
Exact Mass577.20
IUPAC Name4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide
SMILESCOc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccccc3)N(C(=O)c3ccc(F)cc3)C2C(N)=O)cc1OC
InChIInChI=1S/C34H28FN3O5/c1-42-26-17-14-24(18-27(26)43-2)28-29(32(39)22-10-8-20(19-36)9-11-22)30(21-6-4-3-5-7-21)38(31(28)33(37)40)34(41)23-12-15-25(35)16-13-23/h3-18,28-31H,1-2H3,(H2,37,40)
InChIKeyDAUCIUSFCYCRCW-UHFFFAOYSA-N
XLogP5.05
TPSA122.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide?
The IUPAC name of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide (CID 23960299) is 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide is COc1ccc(C2C(C(=O)c3ccc(C#N)cc3)C(c3ccccc3)N(C(=O)c3ccc(F)cc3)C2C(N)=O)cc1OC.
What is the InChIKey of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide?
The InChIKey is DAUCIUSFCYCRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O5/c1-42-26-17-14-24(18-27(26)43-2)28-29(32(39)22-10-8-20(19-36)9-11-22)30(21-6-4-3-5-7-21)38(31(28)33(37)40)34(41)23-12-15-25(35)16-13-23/h3-18,28-31H,1-2H3,(H2,37,40).
What are the key properties of 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide?
4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanobenzoyl)-3-(3,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-5-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 23960299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).