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

C30H25ClF3N5O6 — CID 86567563

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 86567563) has the molecular formula C30H25ClF3N5O6 and a molecular weight of 644.01 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 86567563
• Molecular Formula: C30H25ClF3N5O6
• Molecular Weight: 644.01 g/mol
• Exact Mass: 643.14
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: COc1ccc(CC(=O)NNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1OC
• InChI: InChI=1S/C30H25ClF3N5O6/c1-43-25-10-3-17(13-26(25)44-2)14-27(40)38-39-28(41)24-16-21(11-12-35-24)45-20-7-4-18(5-8-20)36-29(42)37-19-6-9-23(31)22(15-19)30(32,33)34/h3-13,15-16H,14H2,1-2H3,(H,38,40)(H,39,41)(H2,36,37,42)
• InChIKey: KVHCJZGOVHPWFF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 139.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.01
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (CID 86567563) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is COc1ccc(CC(=O)NNC(=O)c2cc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ccn2)cc1OC.

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

The InChIKey is KVHCJZGOVHPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF3N5O6/c1-43-25-10-3-17(13-26(25)44-2)14-27(40)38-39-28(41)24-16-21(11-12-35-24)45-20-7-4-18(5-8-20)36-29(42)37-19-6-9-23(31)22(15-19)30(32,33)34/h3-13,15-16H,14H2,1-2H3,(H,38,40)(H,39,41)(H2,36,37,42).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 644.01 g/mol, XLogP of 6.21, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[2-(3,4-dimethoxyphenyl)acetyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 86567563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).