1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea

C29H26ClF3N2O2 — CID 144823435

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea (PubChem CID 144823435) has the molecular formula C29H26ClF3N2O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea
• PubChem CID: 144823435
• Molecular Formula: C29H26ClF3N2O2
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccc(C34CC5CC(CC3C5)C4)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H26ClF3N2O2/c30-26-10-5-22(14-25(26)29(31,32)33)35-27(36)34-21-3-8-24(9-4-21)37-23-6-1-19(2-7-23)28-15-17-11-18(16-28)13-20(28)12-17/h1-10,14,17-18,20H,11-13,15-16H2,(H2,34,35,36)
• InChIKey: LDOOZRLVRLCTMU-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea (CID 144823435) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea is O=C(Nc1ccc(Oc2ccc(C34CC5CC(CC3C5)C4)cc2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea?

The InChIKey is LDOOZRLVRLCTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF3N2O2/c30-26-10-5-22(14-25(26)29(31,32)33)35-27(36)34-21-3-8-24(9-4-21)37-23-6-1-19(2-7-23)28-15-17-11-18(16-28)13-20(28)12-17/h1-10,14,17-18,20H,11-13,15-16H2,(H2,34,35,36).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea has a molecular weight of 526.99 g/mol, XLogP of 8.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[4-(3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]phenyl]urea is sourced from PubChem (CID 144823435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).