3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea

C31H29ClF6N4O2 — CID 42715592

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea

3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea (PubChem CID 42715592) has the molecular formula C31H29ClF6N4O2 and a molecular weight of 639.04 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea.

Molecular Properties

• Compound Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
• PubChem CID: 42715592
• Molecular Formula: C31H29ClF6N4O2
• Molecular Weight: 639.04 g/mol
• Exact Mass: 638.19
• IUPAC Name: 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea
• SMILES: CCCCCCN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C31H29ClF6N4O2/c1-3-4-5-8-15-41(29(44)39-23-17-20(30(33,34)35)16-21(18-23)31(36,37)38)19(2)27-40-26-10-7-6-9-25(26)28(43)42(27)24-13-11-22(32)12-14-24/h6-7,9-14,16-19H,3-5,8,15H2,1-2H3,(H,39,44)
• InChIKey: QCVIMTUFWXACBF-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.04
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea (CID 42715592) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea.

What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea is CCCCCCN(C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.

What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

The InChIKey is QCVIMTUFWXACBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF6N4O2/c1-3-4-5-8-15-41(29(44)39-23-17-20(30(33,34)35)16-21(18-23)31(36,37)38)19(2)27-40-26-10-7-6-9-25(26)28(43)42(27)24-13-11-22(32)12-14-24/h6-7,9-14,16-19H,3-5,8,15H2,1-2H3,(H,39,44).

What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea?

3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea has a molecular weight of 639.04 g/mol, XLogP of 9.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-1-hexylurea is sourced from PubChem (CID 42715592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).