1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

C24H31FN2O2S — CID 90616823

About 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one

1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (PubChem CID 90616823) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
• PubChem CID: 90616823
• Molecular Formula: C24H31FN2O2S
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.21
• IUPAC Name: 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
• SMILES: Cc1ccsc1CCC(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1
• InChI: InChI=1S/C24H31FN2O2S/c1-18-12-17-30-23(18)6-7-24(28)27-13-8-19(9-14-27)26-15-10-20(11-16-26)29-22-5-3-2-4-21(22)25/h2-5,12,17,19-20H,6-11,13-16H2,1H3
• InChIKey: LMEQJZSUAWUZON-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 32.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

The IUPAC name of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one (CID 90616823) is 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one.

What is the SMILES notation for 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

The canonical SMILES for 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is Cc1ccsc1CCC(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1.

What is the InChIKey of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

The InChIKey is LMEQJZSUAWUZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c1-18-12-17-30-23(18)6-7-24(28)27-13-8-19(9-14-27)26-15-10-20(11-16-26)29-22-5-3-2-4-21(22)25/h2-5,12,17,19-20H,6-11,13-16H2,1H3.

What are the key properties of 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one?

1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one has a molecular weight of 430.59 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one is sourced from PubChem (CID 90616823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).