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

C30H30Cl2N4O2 — CID 10166088

IUPACN-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESCC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1
InChIInChI=1S/C30H30Cl2N4O2/c1-30(2,24-10-8-22(9-11-24)23-7-5-6-21(14-23)18-33)36(29(38)20-35-12-3-4-13-35)19-28(37)34-27-16-25(31)15-26(32)17-27/h5-11,14-17H,3-4,12-13,19-20H2,1-2H3,(H,34,37)
InChIKeyAKGIRNJXSHNYDR-UHFFFAOYSA-N
MW549.50 g/mol
LogP6.33
Rot. Bonds8

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

N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 10166088) has the molecular formula C30H30Cl2N4O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
PubChem CID10166088
Molecular FormulaC30H30Cl2N4O2
Molecular Weight549.50 g/mol
Exact Mass548.17
IUPAC NameN-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide
SMILESCC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1
InChIInChI=1S/C30H30Cl2N4O2/c1-30(2,24-10-8-22(9-11-24)23-7-5-6-21(14-23)18-33)36(29(38)20-35-12-3-4-13-35)19-28(37)34-27-16-25(31)15-26(32)17-27/h5-11,14-17H,3-4,12-13,19-20H2,1-2H3,(H,34,37)
InChIKeyAKGIRNJXSHNYDR-UHFFFAOYSA-N
XLogP6.33
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide (CID 10166088) is N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide.
What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is CC(C)(c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CN1CCCC1.
What is the InChIKey of N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
The InChIKey is AKGIRNJXSHNYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O2/c1-30(2,24-10-8-22(9-11-24)23-7-5-6-21(14-23)18-33)36(29(38)20-35-12-3-4-13-35)19-28(37)34-27-16-25(31)15-26(32)17-27/h5-11,14-17H,3-4,12-13,19-20H2,1-2H3,(H,34,37).
What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide?
N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 549.50 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-cyanophenyl)phenyl]propan-2-yl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 10166088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).