N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide

C30H30Cl2N4O3 — CID 10209906

About N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide

N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide (PubChem CID 10209906) has the molecular formula C30H30Cl2N4O3 and a molecular weight of 565.50 g/mol. Its IUPAC name is N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide
• PubChem CID: 10209906
• Molecular Formula: C30H30Cl2N4O3
• Molecular Weight: 565.50 g/mol
• Exact Mass: 564.17
• IUPAC Name: N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide
• SMILES: C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CCC(O)C1
• InChI: InChI=1S/C30H30Cl2N4O3/c1-20(22-5-7-23(8-6-22)24-4-2-3-21(13-24)17-33)36(30(39)10-12-35-11-9-28(37)18-35)19-29(38)34-27-15-25(31)14-26(32)16-27/h2-8,13-16,20,28,37H,9-12,18-19H2,1H3,(H,34,38)/t20-,28?/m1/s1
• InChIKey: MIZWJDQIHFJVAY-HFLPEKOISA-N
• XLogP: 5.52
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide?

The IUPAC name of N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide (CID 10209906) is N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide.

What is the SMILES notation for N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide?

The canonical SMILES for N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide is C[C@H](c1ccc(-c2cccc(C#N)c2)cc1)N(CC(=O)Nc1cc(Cl)cc(Cl)c1)C(=O)CCN1CCC(O)C1.

What is the InChIKey of N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide?

The InChIKey is MIZWJDQIHFJVAY-HFLPEKOISA-N. The full InChI is InChI=1S/C30H30Cl2N4O3/c1-20(22-5-7-23(8-6-22)24-4-2-3-21(13-24)17-33)36(30(39)10-12-35-11-9-28(37)18-35)19-29(38)34-27-15-25(31)14-26(32)16-27/h2-8,13-16,20,28,37H,9-12,18-19H2,1H3,(H,34,38)/t20-,28?/m1/s1.

What are the key properties of N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide?

N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide has a molecular weight of 565.50 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-(3-cyanophenyl)phenyl]ethyl]-N-[2-(3,5-dichloroanilino)-2-oxoethyl]-3-(3-hydroxypyrrolidin-1-yl)propanamide is sourced from PubChem (CID 10209906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).