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-(trifluoromethyl)phenyl]urea

C29H30F6N6O3 — CID 58428853

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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea (PubChem CID 58428853) has the molecular formula C29H30F6N6O3 and a molecular weight of 624.59 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea
• PubChem CID: 58428853
• Molecular Formula: C29H30F6N6O3
• Molecular Weight: 624.59 g/mol
• Exact Mass: 624.23
• 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-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccccc1C(F)(F)F)NC1CCN(c2ccc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C29H30F6N6O3/c30-28(31,32)20-6-2-3-7-21(20)38-26(43)37-19-10-14-40(15-11-19)23-9-8-18(17-36-23)16-22(42)24-25(29(33,34)35)39-27(44-24)41-12-4-1-5-13-41/h2-3,6-9,17,19H,1,4-5,10-16H2,(H2,37,38,43)
• InChIKey: LXYNQMNTNUSVBJ-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 103.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.59
LogP ≤ 5	6.31
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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea (CID 58428853) 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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)NC1CCN(c2ccc(CC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1.

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-(trifluoromethyl)phenyl]urea?

The InChIKey is LXYNQMNTNUSVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F6N6O3/c30-28(31,32)20-6-2-3-7-21(20)38-26(43)37-19-10-14-40(15-11-19)23-9-8-18(17-36-23)16-22(42)24-25(29(33,34)35)39-27(44-24)41-12-4-1-5-13-41/h2-3,6-9,17,19H,1,4-5,10-16H2,(H2,37,38,43).

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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]urea has a molecular weight of 624.59 g/mol, XLogP of 6.31, 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-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58428853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).