1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea

C29H21ClF3N5O5 — CID 87057099

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (PubChem CID 87057099) has the molecular formula C29H21ClF3N5O5 and a molecular weight of 611.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• PubChem CID: 87057099
• Molecular Formula: C29H21ClF3N5O5
• Molecular Weight: 611.96 g/mol
• Exact Mass: 611.12
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea
• SMILES: O=C(/C=C/c1ccc(O)cc1)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C29H21ClF3N5O5/c30-24-11-6-19(15-23(24)29(31,32)33)36-28(42)35-18-4-9-21(10-5-18)43-22-13-14-34-25(16-22)27(41)38-37-26(40)12-3-17-1-7-20(39)8-2-17/h1-16,39H,(H,37,40)(H,38,41)(H2,35,36,42)/b12-3+
• InChIKey: OCNJDYNNLYEUDA-KGVSQERTSA-N
• XLogP: 6.37
• TPSA: 141.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.96
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea (CID 87057099) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is O=C(/C=C/c1ccc(O)cc1)NNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.

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

The InChIKey is OCNJDYNNLYEUDA-KGVSQERTSA-N. The full InChI is InChI=1S/C29H21ClF3N5O5/c30-24-11-6-19(15-23(24)29(31,32)33)36-28(42)35-18-4-9-21(10-5-18)43-22-13-14-34-25(16-22)27(41)38-37-26(40)12-3-17-1-7-20(39)8-2-17/h1-16,39H,(H,37,40)(H,38,41)(H2,35,36,42)/b12-3+.

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea has a molecular weight of 611.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[2-[[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]carbamoyl]-4-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 87057099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).