1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea

C24H21F3N6O2S — CID 147859552

About 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea

1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea (PubChem CID 147859552) has the molecular formula C24H21F3N6O2S and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea.

Molecular Properties

• Compound Name: 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
• PubChem CID: 147859552
• Molecular Formula: C24H21F3N6O2S
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.14
• IUPAC Name: 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea
• SMILES: N#Cc1c(Oc2ccc(OC(F)(F)F)cc2)ccnc1N1CCC(NC(=S)Nc2cccnc2)CC1
• InChI: InChI=1S/C24H21F3N6O2S/c25-24(26,27)35-19-5-3-18(4-6-19)34-21-7-11-30-22(20(21)14-28)33-12-8-16(9-13-33)31-23(36)32-17-2-1-10-29-15-17/h1-7,10-11,15-16H,8-9,12-13H2,(H2,31,32,36)
• InChIKey: HWKGFFLRZLZLPX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?

The IUPAC name of 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea (CID 147859552) is 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea.

What is the SMILES notation for 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?

The canonical SMILES for 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea is N#Cc1c(Oc2ccc(OC(F)(F)F)cc2)ccnc1N1CCC(NC(=S)Nc2cccnc2)CC1.

What is the InChIKey of 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?

The InChIKey is HWKGFFLRZLZLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O2S/c25-24(26,27)35-19-5-3-18(4-6-19)34-21-7-11-30-22(20(21)14-28)33-12-8-16(9-13-33)31-23(36)32-17-2-1-10-29-15-17/h1-7,10-11,15-16H,8-9,12-13H2,(H2,31,32,36).

What are the key properties of 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea?

1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea has a molecular weight of 514.53 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-cyano-4-[4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-4-yl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 147859552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).