1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C26H30Cl2N4O2 — CID 10195939

About 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 10195939) has the molecular formula C26H30Cl2N4O2 and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• PubChem CID: 10195939
• Molecular Formula: C26H30Cl2N4O2
• Molecular Weight: 501.46 g/mol
• Exact Mass: 500.17
• IUPAC Name: 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• SMILES: N#Cc1cccc(C2CCC(N(CCN3CC[C@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1
• InChI: InChI=1S/C26H30Cl2N4O2/c27-21-13-22(28)15-23(14-21)30-26(34)32(11-10-31-9-8-25(33)17-31)24-6-4-19(5-7-24)20-3-1-2-18(12-20)16-29/h1-3,12-15,19,24-25,33H,4-11,17H2,(H,30,34)/t19?,24?,25-/m0/s1
• InChIKey: VSLPSOWMYPYLNU-GATLKJJBSA-N
• XLogP: 5.49
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The IUPAC name of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 10195939) is 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The canonical SMILES for 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is N#Cc1cccc(C2CCC(N(CCN3CC[C@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1.

What is the InChIKey of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The InChIKey is VSLPSOWMYPYLNU-GATLKJJBSA-N. The full InChI is InChI=1S/C26H30Cl2N4O2/c27-21-13-22(28)15-23(14-21)30-26(34)32(11-10-31-9-8-25(33)17-31)24-6-4-19(5-7-24)20-3-1-2-18(12-20)16-29/h1-3,12-15,19,24-25,33H,4-11,17H2,(H,30,34)/t19?,24?,25-/m0/s1.

What are the key properties of 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 501.46 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)cyclohexyl]-3-(3,5-dichlorophenyl)-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 10195939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).