1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

C15H14Cl2F3N3O3 — CID 130290213

About 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea

1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (PubChem CID 130290213) has the molecular formula C15H14Cl2F3N3O3 and a molecular weight of 412.20 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• PubChem CID: 130290213
• Molecular Formula: C15H14Cl2F3N3O3
• Molecular Weight: 412.20 g/mol
• Exact Mass: 411.04
• IUPAC Name: 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea
• SMILES: Cc1cc(CNC(=O)Nc2c(Cl)cc([C@](C)(O)C(F)(F)F)cc2Cl)no1
• InChI: InChI=1S/C15H14Cl2F3N3O3/c1-7-3-9(23-26-7)6-21-13(24)22-12-10(16)4-8(5-11(12)17)14(2,25)15(18,19)20/h3-5,25H,6H2,1-2H3,(H2,21,22,24)/t14-/m0/s1
• InChIKey: KLPCJLSYOHVFQS-AWEZNQCLSA-N
• XLogP: 4.38
• TPSA: 87.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.20
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

The IUPAC name of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea (CID 130290213) is 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea.

What is the SMILES notation for 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

The canonical SMILES for 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is Cc1cc(CNC(=O)Nc2c(Cl)cc([C@](C)(O)C(F)(F)F)cc2Cl)no1.

What is the InChIKey of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

The InChIKey is KLPCJLSYOHVFQS-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14Cl2F3N3O3/c1-7-3-9(23-26-7)6-21-13(24)22-12-10(16)4-8(5-11(12)17)14(2,25)15(18,19)20/h3-5,25H,6H2,1-2H3,(H2,21,22,24)/t14-/m0/s1.

What are the key properties of 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea?

1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea has a molecular weight of 412.20 g/mol, XLogP of 4.38, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]-3-[(5-methyl-1,2-oxazol-3-yl)methyl]urea is sourced from PubChem (CID 130290213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).