1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea

C23H16ClF4N5O — CID 160842055

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea (PubChem CID 160842055) has the molecular formula C23H16ClF4N5O and a molecular weight of 489.86 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea
• PubChem CID: 160842055
• Molecular Formula: C23H16ClF4N5O
• Molecular Weight: 489.86 g/mol
• Exact Mass: 489.10
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea
• SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1F
• InChI: InChI=1S/C23H16ClF4N5O/c24-16-5-4-14(12-15(16)23(26,27)28)31-22(34)33-18-6-3-13(10-17(18)25)11-21-30-9-7-20(32-21)19-2-1-8-29-19/h1-10,12,29H,11H2,(H2,31,33,34)
• InChIKey: CLNJNVFLYQFPLN-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.86
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea (CID 160842055) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cc2nccc(-c3ccc[nH]3)n2)cc1F.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea?

The InChIKey is CLNJNVFLYQFPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N5O/c24-16-5-4-14(12-15(16)23(26,27)28)31-22(34)33-18-6-3-13(10-17(18)25)11-21-30-9-7-20(32-21)19-2-1-8-29-19/h1-10,12,29H,11H2,(H2,31,33,34).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea has a molecular weight of 489.86 g/mol, XLogP of 6.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[2-fluoro-4-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]methyl]phenyl]urea is sourced from PubChem (CID 160842055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).