3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

C27H28ClF4N3O5 — CID 70136833

About 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 70136833) has the molecular formula C27H28ClF4N3O5 and a molecular weight of 585.98 g/mol. Its IUPAC name is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 70136833
• Molecular Formula: C27H28ClF4N3O5
• Molecular Weight: 585.98 g/mol
• Exact Mass: 585.17
• IUPAC Name: 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C17H17ClFNO4.C10H11F3N2O/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h7-8,10H,3-6H2,1-2H3;3-6H,1-2H3,(H,14,16)
• InChIKey: YECYWABKQUUMAP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.98
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea (CID 70136833) is 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CN(C)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is YECYWABKQUUMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C10H11F3N2O/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h7-8,10H,3-6H2,1-2H3;3-6H,1-2H3,(H,14,16).

What are the key properties of 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea?

3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 585.98 g/mol, XLogP of 7.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 70136833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).