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

C29H33F3N6O3 — CID 58428637

About 1-(2-methylphenyl)-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-methylphenyl)-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 58428637) has the molecular formula C29H33F3N6O3 and a molecular weight of 570.62 g/mol. Its IUPAC name is 1-(2-methylphenyl)-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-methylphenyl)-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: 58428637
• Molecular Formula: C29H33F3N6O3
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.26
• IUPAC Name: 1-(2-methylphenyl)-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: Cc1ccccc1NC(=O)NC1CCN(c2ccc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C29H33F3N6O3/c1-19-7-3-4-8-22(19)35-27(40)34-21-11-15-37(16-12-21)24-10-9-20(18-33-24)17-23(39)25-26(29(30,31)32)36-28(41-25)38-13-5-2-6-14-38/h3-4,7-10,18,21H,2,5-6,11-17H2,1H3,(H2,34,35,40)
• InChIKey: SRBVIRVYWQGMNH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-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-methylphenyl)-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 58428637) is 1-(2-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccccc1NC(=O)NC1CCN(c2ccc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.

What is the InChIKey of 1-(2-methylphenyl)-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 SRBVIRVYWQGMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O3/c1-19-7-3-4-8-22(19)35-27(40)34-21-11-15-37(16-12-21)24-10-9-20(18-33-24)17-23(39)25-26(29(30,31)32)36-28(41-25)38-13-5-2-6-14-38/h3-4,7-10,18,21H,2,5-6,11-17H2,1H3,(H2,34,35,40).

What are the key properties of 1-(2-methylphenyl)-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-methylphenyl)-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 570.62 g/mol, XLogP of 5.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methylphenyl)-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 58428637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).