1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea

C30H29Cl2N5O2 — CID 59037257

About 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea

1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea (PubChem CID 59037257) has the molecular formula C30H29Cl2N5O2 and a molecular weight of 562.50 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
• PubChem CID: 59037257
• Molecular Formula: C30H29Cl2N5O2
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.17
• IUPAC Name: 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea
• SMILES: N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](N4CCCC4=O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1
• InChI: InChI=1S/C30H29Cl2N5O2/c31-24-16-25(32)18-26(17-24)34-30(39)37(14-13-35-12-10-28(20-35)36-11-2-5-29(36)38)27-8-6-22(7-9-27)23-4-1-3-21(15-23)19-33/h1,3-4,6-9,15-18,28H,2,5,10-14,20H2,(H,34,39)/t28-/m1/s1
• InChIKey: WUFXZQXWBPHZEX-MUUNZHRXSA-N
• XLogP: 6.27
• TPSA: 79.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea?

The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea (CID 59037257) is 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea?

The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea is N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](N4CCCC4=O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1.

What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea?

The InChIKey is WUFXZQXWBPHZEX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H29Cl2N5O2/c31-24-16-25(32)18-26(17-24)34-30(39)37(14-13-35-12-10-28(20-35)36-11-2-5-29(36)38)27-8-6-22(7-9-27)23-4-1-3-21(15-23)19-33/h1,3-4,6-9,15-18,28H,2,5,10-14,20H2,(H,34,39)/t28-/m1/s1.

What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea?

1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea has a molecular weight of 562.50 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)phenyl]-3-(3,5-dichlorophenyl)-1-[2-[(3R)-3-(2-oxopyrrolidin-1-yl)pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 59037257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).