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

C30H30Cl2N4O2 — CID 10230947

IUPACN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide
SMILESN#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1
InChIInChI=1S/C30H30Cl2N4O2/c31-26-17-27(32)19-28(18-26)34-29(37)21-36(30(38)11-14-35-12-1-2-13-35)15-10-22-6-8-24(9-7-22)25-5-3-4-23(16-25)20-33/h3-9,16-19H,1-2,10-15,21H2,(H,34,37)
InChIKeyCXTHVJCJERWMRE-UHFFFAOYSA-N
MW549.50 g/mol
LogP6.03
Rot. Bonds10

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

N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide (PubChem CID 10230947) has the molecular formula C30H30Cl2N4O2 and a molecular weight of 549.50 g/mol. Its IUPAC name is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide
PubChem CID10230947
Molecular FormulaC30H30Cl2N4O2
Molecular Weight549.50 g/mol
Exact Mass548.17
IUPAC NameN-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide
SMILESN#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1
InChIInChI=1S/C30H30Cl2N4O2/c31-26-17-27(32)19-28(18-26)34-29(37)21-36(30(38)11-14-35-12-1-2-13-35)15-10-22-6-8-24(9-7-22)25-5-3-4-23(16-25)20-33/h3-9,16-19H,1-2,10-15,21H2,(H,34,37)
InChIKeyCXTHVJCJERWMRE-UHFFFAOYSA-N
XLogP6.03
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.50
LogP ≤ 56.03
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]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide (CID 10230947) is N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide is N#Cc1cccc(-c2ccc(CCN(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)CCN3CCCC3)cc2)c1.
What is the InChIKey of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide?
The InChIKey is CXTHVJCJERWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N4O2/c31-26-17-27(32)19-28(18-26)34-29(37)21-36(30(38)11-14-35-12-1-2-13-35)15-10-22-6-8-24(9-7-22)25-5-3-4-23(16-25)20-33/h3-9,16-19H,1-2,10-15,21H2,(H,34,37).
What are the key properties of N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide?
N-[2-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide has a molecular weight of 549.50 g/mol, XLogP of 6.03, 10 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]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 10230947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).