1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

C29H30F3N5O2 — CID 118675044

About 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea

1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (PubChem CID 118675044) has the molecular formula C29H30F3N5O2 and a molecular weight of 537.59 g/mol. Its IUPAC name is 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

Molecular Properties

• Compound Name: 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• PubChem CID: 118675044
• Molecular Formula: C29H30F3N5O2
• Molecular Weight: 537.59 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea
• SMILES: CC(C)c1ccccc1NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1
• InChI: InChI=1S/C29H30F3N5O2/c1-20(2)25-8-3-4-9-26(25)35-28(38)33-18-6-5-7-21-10-12-22(13-11-21)27-34-19-37(36-27)23-14-16-24(17-15-23)39-29(30,31)32/h3-4,8-17,19-20H,5-7,18H2,1-2H3,(H2,33,35,38)
• InChIKey: UBLJVCYXYUZQJM-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.59
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The IUPAC name of 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea (CID 118675044) is 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea.

What is the SMILES notation for 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The canonical SMILES for 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is CC(C)c1ccccc1NC(=O)NCCCCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1.

What is the InChIKey of 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

The InChIKey is UBLJVCYXYUZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2/c1-20(2)25-8-3-4-9-26(25)35-28(38)33-18-6-5-7-21-10-12-22(13-11-21)27-34-19-37(36-27)23-14-16-24(17-15-23)39-29(30,31)32/h3-4,8-17,19-20H,5-7,18H2,1-2H3,(H2,33,35,38).

What are the key properties of 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea?

1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea has a molecular weight of 537.59 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-propan-2-ylphenyl)-3-[4-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]butyl]urea is sourced from PubChem (CID 118675044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).