1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one

C30H32F4N4O3 — CID 58428630

About 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one

1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one (PubChem CID 58428630) has the molecular formula C30H32F4N4O3 and a molecular weight of 572.60 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one
• PubChem CID: 58428630
• Molecular Formula: C30H32F4N4O3
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.24
• IUPAC Name: 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one
• SMILES: CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(CC(=O)Cc5ccccc5F)C4)nc3)o2)C1
• InChI: InChI=1S/C30H32F4N4O3/c1-19-5-4-11-38(17-19)29-36-28(30(32,33)34)27(41-29)25(40)14-20-8-9-26(35-16-20)37-12-10-21(18-37)13-23(39)15-22-6-2-3-7-24(22)31/h2-3,6-9,16,19,21H,4-5,10-15,17-18H2,1H3
• InChIKey: JXYQQPAXWHQVCA-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 79.54 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one?

The IUPAC name of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one (CID 58428630) is 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one?

The canonical SMILES for 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one is CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(CC(=O)Cc5ccccc5F)C4)nc3)o2)C1.

What is the InChIKey of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one?

The InChIKey is JXYQQPAXWHQVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F4N4O3/c1-19-5-4-11-38(17-19)29-36-28(30(32,33)34)27(41-29)25(40)14-20-8-9-26(35-16-20)37-12-10-21(18-37)13-23(39)15-22-6-2-3-7-24(22)31/h2-3,6-9,16,19,21H,4-5,10-15,17-18H2,1H3.

What are the key properties of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one?

1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 572.60 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 58428630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).