N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

C28H26Cl2N4O2 — CID 10186370

IUPACN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESN#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIInChI=1S/C28H26Cl2N4O2/c29-24-13-25(30)15-26(14-24)32-27(35)18-34(28(36)19-33-10-1-2-11-33)17-20-6-8-22(9-7-20)23-5-3-4-21(12-23)16-31/h3-9,12-15H,1-2,10-11,17-19H2,(H,32,35)
InChIKeyFQWZEXWDQQKQLD-UHFFFAOYSA-N
MW521.45 g/mol
LogP5.60
Rot. Bonds8

About N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide

N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 10186370) has the molecular formula C28H26Cl2N4O2 and a molecular weight of 521.45 g/mol. Its IUPAC name is N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
PubChem CID10186370
Molecular FormulaC28H26Cl2N4O2
Molecular Weight521.45 g/mol
Exact Mass520.14
IUPAC NameN-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESN#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1
InChIInChI=1S/C28H26Cl2N4O2/c29-24-13-25(30)15-26(14-24)32-27(35)18-34(28(36)19-33-10-1-2-11-33)17-20-6-8-22(9-7-20)23-5-3-4-21(12-23)16-31/h3-9,12-15H,1-2,10-11,17-19H2,(H,32,35)
InChIKeyFQWZEXWDQQKQLD-UHFFFAOYSA-N
XLogP5.60
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.45
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (CID 10186370) is N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is N#Cc1cccc(-c2ccc(CN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CN3CCCC3)cc2)c1.
What is the InChIKey of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is FQWZEXWDQQKQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O2/c29-24-13-25(30)15-26(14-24)32-27(35)18-34(28(36)19-33-10-1-2-11-33)17-20-6-8-22(9-7-20)23-5-3-4-21(12-23)16-31/h3-9,12-15H,1-2,10-11,17-19H2,(H,32,35).
What are the key properties of N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 521.45 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-cyanophenyl)phenyl]methyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 10186370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).