1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

C19H19F5N4O2 — CID 139475910

About 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea

1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 139475910) has the molecular formula C19H19F5N4O2 and a molecular weight of 430.38 g/mol. Its IUPAC name is 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
• PubChem CID: 139475910
• Molecular Formula: C19H19F5N4O2
• Molecular Weight: 430.38 g/mol
• Exact Mass: 430.14
• IUPAC Name: 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: COc1cc(F)c(C2CNCC[C@H]2NC(=O)Nc2ccc(C(F)(F)F)nc2)c(F)c1
• InChI: InChI=1S/C19H19F5N4O2/c1-30-11-6-13(20)17(14(21)7-11)12-9-25-5-4-15(12)28-18(29)27-10-2-3-16(26-8-10)19(22,23)24/h2-3,6-8,12,15,25H,4-5,9H2,1H3,(H2,27,28,29)/t12?,15-/m1/s1
• InChIKey: XJMWMCFZBSVRIW-WPZCJLIBSA-N
• XLogP: 3.65
• TPSA: 75.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.38
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?

The IUPAC name of 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea (CID 139475910) is 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea.

What is the SMILES notation for 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?

The canonical SMILES for 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is COc1cc(F)c(C2CNCC[C@H]2NC(=O)Nc2ccc(C(F)(F)F)nc2)c(F)c1.

What is the InChIKey of 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?

The InChIKey is XJMWMCFZBSVRIW-WPZCJLIBSA-N. The full InChI is InChI=1S/C19H19F5N4O2/c1-30-11-6-13(20)17(14(21)7-11)12-9-25-5-4-15(12)28-18(29)27-10-2-3-16(26-8-10)19(22,23)24/h2-3,6-8,12,15,25H,4-5,9H2,1H3,(H2,27,28,29)/t12?,15-/m1/s1.

What are the key properties of 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea?

1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 430.38 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-3-(2,6-difluoro-4-methoxyphenyl)piperidin-4-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 139475910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).