4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide

C25H28ClF4N3O3S — CID 144850252

About 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide

4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 144850252) has the molecular formula C25H28ClF4N3O3S and a molecular weight of 562.03 g/mol. Its IUPAC name is 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

• Compound Name: 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
• PubChem CID: 144850252
• Molecular Formula: C25H28ClF4N3O3S
• Molecular Weight: 562.03 g/mol
• Exact Mass: 561.15
• IUPAC Name: 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
• SMILES: CSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cnc(OCC(F)(F)F)c(Cl)c3)CC2)cc1F
• InChI: InChI=1S/C25H28ClF4N3O3S/c1-37-32-23(34)19-9-18(17-2-3-17)22(10-21(19)27)35-13-15-4-6-33(7-5-15)12-16-8-20(26)24(31-11-16)36-14-25(28,29)30/h8-11,15,17H,2-7,12-14H2,1H3,(H,32,34)
• InChIKey: HYBBEUYOMSKAES-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.03
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?

The IUPAC name of 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide (CID 144850252) is 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide.

What is the SMILES notation for 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?

The canonical SMILES for 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide is CSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3cnc(OCC(F)(F)F)c(Cl)c3)CC2)cc1F.

What is the InChIKey of 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?

The InChIKey is HYBBEUYOMSKAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF4N3O3S/c1-37-32-23(34)19-9-18(17-2-3-17)22(10-21(19)27)35-13-15-4-6-33(7-5-15)12-16-8-20(26)24(31-11-16)36-14-25(28,29)30/h8-11,15,17H,2-7,12-14H2,1H3,(H,32,34).

What are the key properties of 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide?

4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 562.03 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[5-chloro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 144850252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).