5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide

C50H56F8N6O4S2 — CID 144850717

About 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide

5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide (PubChem CID 144850717) has the molecular formula C50H56F8N6O4S2 and a molecular weight of 1021.15 g/mol. Its IUPAC name is 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
• PubChem CID: 144850717
• Molecular Formula: C50H56F8N6O4S2
• Molecular Weight: 1021.15 g/mol
• Exact Mass: 1020.37
• IUPAC Name: 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide
• SMILES: CSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F
• InChI: InChI=1S/C26H29F4N3O2S.C24H27F4N3O2S/c27-22-13-24(19(17-3-4-17)12-20(22)25(34)32-36-18-5-6-18)35-15-16-7-10-33(11-8-16)14-23-21(26(28,29)30)2-1-9-31-23;1-34-30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)33-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21/h1-2,9,12-13,16-18H,3-8,10-11,14-15H2,(H,32,34);2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32)
• InChIKey: UITXTVJPHBHXDE-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.15
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?

The IUPAC name of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide (CID 144850717) is 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide.

What is the SMILES notation for 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?

The canonical SMILES for 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide is CSNC(=O)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.O=C(NSC1CC1)c1cc(C2CC2)c(OCC2CCN(Cc3ncccc3C(F)(F)F)CC2)cc1F.

What is the InChIKey of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?

The InChIKey is UITXTVJPHBHXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O2S.C24H27F4N3O2S/c27-22-13-24(19(17-3-4-17)12-20(22)25(34)32-36-18-5-6-18)35-15-16-7-10-33(11-8-16)14-23-21(26(28,29)30)2-1-9-31-23;1-34-30-23(32)18-11-17(16-4-5-16)22(12-20(18)25)33-14-15-6-9-31(10-7-15)13-21-19(24(26,27)28)3-2-8-29-21/h1-2,9,12-13,16-18H,3-8,10-11,14-15H2,(H,32,34);2-3,8,11-12,15-16H,4-7,9-10,13-14H2,1H3,(H,30,32).

What are the key properties of 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide?

5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide has a molecular weight of 1021.15 g/mol, XLogP of 11.36, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide is sourced from PubChem (CID 144850717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).