1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea

C26H19ClF5N5O2 — CID 118307510

About 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea

1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea (PubChem CID 118307510) has the molecular formula C26H19ClF5N5O2 and a molecular weight of 563.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
• PubChem CID: 118307510
• Molecular Formula: C26H19ClF5N5O2
• Molecular Weight: 563.91 g/mol
• Exact Mass: 563.11
• IUPAC Name: 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)cc1)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1
• InChI: InChI=1S/C26H19ClF5N5O2/c27-17-5-7-18(8-6-17)35-25(39)36-20-12-16(14-1-3-15(4-2-14)22(38)23(28)29)11-19(13-20)34-24-33-10-9-21(37-24)26(30,31)32/h1-13,22-23,38H,(H,33,34,37)(H2,35,36,39)/t22-/m1/s1
• InChIKey: WMJGRLDXWCKGHZ-JOCHJYFZSA-N
• XLogP: 7.50
• TPSA: 99.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.91
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?

The IUPAC name of 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea (CID 118307510) is 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea.

What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?

The canonical SMILES for 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc([C@@H](O)C(F)F)cc2)c1.

What is the InChIKey of 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?

The InChIKey is WMJGRLDXWCKGHZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H19ClF5N5O2/c27-17-5-7-18(8-6-17)35-25(39)36-20-12-16(14-1-3-15(4-2-14)22(38)23(28)29)11-19(13-20)34-24-33-10-9-21(37-24)26(30,31)32/h1-13,22-23,38H,(H,33,34,37)(H2,35,36,39)/t22-/m1/s1.

What are the key properties of 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea?

1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea has a molecular weight of 563.91 g/mol, XLogP of 7.50, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[3-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]urea is sourced from PubChem (CID 118307510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).