1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea

C30H35F3N6O3 — CID 58428890

About 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea

1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea (PubChem CID 58428890) has the molecular formula C30H35F3N6O3 and a molecular weight of 584.64 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea.

Molecular Properties

• Compound Name: 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea
• PubChem CID: 58428890
• Molecular Formula: C30H35F3N6O3
• Molecular Weight: 584.64 g/mol
• Exact Mass: 584.27
• IUPAC Name: 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea
• SMILES: Cc1cccc(C)c1NC(=O)NC1CCN(c2ccc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C30H35F3N6O3/c1-19-7-6-8-20(2)25(19)36-28(41)35-22-11-15-38(16-12-22)24-10-9-21(18-34-24)17-23(40)26-27(30(31,32)33)37-29(42-26)39-13-4-3-5-14-39/h6-10,18,22H,3-5,11-17H2,1-2H3,(H2,35,36,41)
• InChIKey: WQRARKMRVHBKPZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.64
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea?

The IUPAC name of 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea (CID 58428890) is 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea.

What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea?

The canonical SMILES for 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea is Cc1cccc(C)c1NC(=O)NC1CCN(c2ccc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.

What is the InChIKey of 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea?

The InChIKey is WQRARKMRVHBKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O3/c1-19-7-6-8-20(2)25(19)36-28(41)35-22-11-15-38(16-12-22)24-10-9-21(18-34-24)17-23(40)26-27(30(31,32)33)37-29(42-26)39-13-4-3-5-14-39/h6-10,18,22H,3-5,11-17H2,1-2H3,(H2,35,36,41).

What are the key properties of 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea?

1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea has a molecular weight of 584.64 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-dimethylphenyl)-3-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]urea is sourced from PubChem (CID 58428890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).