3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C28H38ClFN4O2 — CID 142251214

About 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea

3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 142251214) has the molecular formula C28H38ClFN4O2 and a molecular weight of 517.09 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• PubChem CID: 142251214
• Molecular Formula: C28H38ClFN4O2
• Molecular Weight: 517.09 g/mol
• Exact Mass: 516.27
• IUPAC Name: 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• SMILES: CC(C)/C(C#N)=C\C=C/CC1CCC(N(CCN2CC[C@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC1
• InChI: InChI=1S/C28H38ClFN4O2/c1-20(2)22(18-31)6-4-3-5-21-7-10-24(11-8-21)34(16-15-33-14-13-25(35)19-33)28(36)32-23-9-12-27(30)26(29)17-23/h3-4,6,9,12,17,20-21,24-25,35H,5,7-8,10-11,13-16,19H2,1-2H3,(H,32,36)/b4-3-,22-6-/t21?,24?,25-/m0/s1
• InChIKey: TUHLJGXHLYCFLO-HHCFASOZSA-N
• XLogP: 5.99
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.09
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 142251214) is 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is CC(C)/C(C#N)=C\C=C/CC1CCC(N(CCN2CC[C@H](O)C2)C(=O)Nc2ccc(F)c(Cl)c2)CC1.

What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The InChIKey is TUHLJGXHLYCFLO-HHCFASOZSA-N. The full InChI is InChI=1S/C28H38ClFN4O2/c1-20(2)22(18-31)6-4-3-5-21-7-10-24(11-8-21)34(16-15-33-14-13-25(35)19-33)28(36)32-23-9-12-27(30)26(29)17-23/h3-4,6,9,12,17,20-21,24-25,35H,5,7-8,10-11,13-16,19H2,1-2H3,(H,32,36)/b4-3-,22-6-/t21?,24?,25-/m0/s1.

What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 517.09 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-fluorophenyl)-1-[4-[(2Z,4E)-5-cyano-6-methylhepta-2,4-dienyl]cyclohexyl]-1-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 142251214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).