1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea

C28H18ClF6N5O4 — CID 86566581

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 86566581) has the molecular formula C28H18ClF6N5O4 and a molecular weight of 637.92 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 86566581
• Molecular Formula: C28H18ClF6N5O4
• Molecular Weight: 637.92 g/mol
• Exact Mass: 637.10
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3ccccc3C(F)(F)F)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H18ClF6N5O4/c29-22-10-7-16(13-21(22)28(33,34)35)38-26(43)37-15-5-8-17(9-6-15)44-18-11-12-36-23(14-18)25(42)40-39-24(41)19-3-1-2-4-20(19)27(30,31)32/h1-14H,(H,39,41)(H,40,42)(H2,37,38,43)
• InChIKey: TYGAGORKCIBHKD-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 121.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.92
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (CID 86566581) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ccnc(C(=O)NNC(=O)c3ccccc3C(F)(F)F)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The InChIKey is TYGAGORKCIBHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF6N5O4/c29-22-10-7-16(13-21(22)28(33,34)35)38-26(43)37-15-5-8-17(9-6-15)44-18-11-12-36-23(14-18)25(42)40-39-24(41)19-3-1-2-4-20(19)27(30,31)32/h1-14H,(H,39,41)(H,40,42)(H2,37,38,43).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 637.92 g/mol, XLogP of 7.28, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(trifluoromethyl)benzoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 86566581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).