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

C31H37F3N6O3 — CID 58428883

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

1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea (PubChem CID 58428883) has the molecular formula C31H37F3N6O3 and a molecular weight of 598.67 g/mol. Its IUPAC name is 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
• PubChem CID: 58428883
• Molecular Formula: C31H37F3N6O3
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.29
• IUPAC Name: 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea
• SMILES: Cc1cc(C)c(NC(=O)NC2CCN(c3ccc(CC(=O)c4oc(N5CCCCC5)nc4C(F)(F)F)cn3)CC2)c(C)c1
• InChI: InChI=1S/C31H37F3N6O3/c1-19-15-20(2)26(21(3)16-19)37-29(42)36-23-9-13-39(14-10-23)25-8-7-22(18-35-25)17-24(41)27-28(31(32,33)34)38-30(43-27)40-11-5-4-6-12-40/h7-8,15-16,18,23H,4-6,9-14,17H2,1-3H3,(H2,36,37,42)
• InChIKey: CLDGMMFMQLOUCV-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea (CID 58428883) is 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea.

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

The canonical SMILES for 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea is Cc1cc(C)c(NC(=O)NC2CCN(c3ccc(CC(=O)c4oc(N5CCCCC5)nc4C(F)(F)F)cn3)CC2)c(C)c1.

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

The InChIKey is CLDGMMFMQLOUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N6O3/c1-19-15-20(2)26(21(3)16-19)37-29(42)36-23-9-13-39(14-10-23)25-8-7-22(18-35-25)17-24(41)27-28(31(32,33)34)38-30(43-27)40-11-5-4-6-12-40/h7-8,15-16,18,23H,4-6,9-14,17H2,1-3H3,(H2,36,37,42).

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

1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea has a molecular weight of 598.67 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[5-[2-oxo-2-[2-piperidin-1-yl-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]-3-(2,4,6-trimethylphenyl)urea is sourced from PubChem (CID 58428883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).