1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C32H36F3N3O4 — CID 162038314

About 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione

1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 162038314) has the molecular formula C32H36F3N3O4 and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• PubChem CID: 162038314
• Molecular Formula: C32H36F3N3O4
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.27
• IUPAC Name: 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
• SMILES: Cc1noc(C)c1-c1ccc(C2(O)CCC(CC3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
• InChI: InChI=1S/C32H36F3N3O4/c1-20-30(21(2)42-37-20)25-6-8-28(36-18-25)31(41)13-10-22(11-14-31)16-23-12-15-38(19-23)29(40)9-7-27(39)24-4-3-5-26(17-24)32(33,34)35/h3-6,8,17-18,22-23,41H,7,9-16,19H2,1-2H3
• InChIKey: YWYAYKWZAJSSPS-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 96.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The IUPAC name of 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 162038314) is 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

What is the SMILES notation for 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The canonical SMILES for 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is Cc1noc(C)c1-c1ccc(C2(O)CCC(CC3CCN(C(=O)CCC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.

What is the InChIKey of 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

The InChIKey is YWYAYKWZAJSSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N3O4/c1-20-30(21(2)42-37-20)25-6-8-28(36-18-25)31(41)13-10-22(11-14-31)16-23-12-15-38(19-23)29(40)9-7-27(39)24-4-3-5-26(17-24)32(33,34)35/h3-6,8,17-18,22-23,41H,7,9-16,19H2,1-2H3.

What are the key properties of 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione?

1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 583.65 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]-4-hydroxycyclohexyl]methyl]pyrrolidin-1-yl]-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 162038314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).