5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile

C24H29F6N3O2 — CID 177304503

About 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile

5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 177304503) has the molecular formula C24H29F6N3O2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile
• PubChem CID: 177304503
• Molecular Formula: C24H29F6N3O2
• Molecular Weight: 505.50 g/mol
• Exact Mass: 505.22
• IUPAC Name: 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile
• SMILES: CC(C)Nc1c(C#N)cc(OCC2CC(O)(C34CC(C(F)(F)F)(C3)C4)CC(C)N2)cc1C(F)(F)F
• InChI: InChI=1S/C24H29F6N3O2/c1-13(2)32-19-15(8-31)4-17(5-18(19)23(25,26)27)35-9-16-7-22(34,6-14(3)33-16)20-10-21(11-20,12-20)24(28,29)30/h4-5,13-14,16,32-34H,6-7,9-12H2,1-3H3
• InChIKey: YRSFTIZZGZWPIW-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 77.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.50
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile (CID 177304503) is 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile is CC(C)Nc1c(C#N)cc(OCC2CC(O)(C34CC(C(F)(F)F)(C3)C4)CC(C)N2)cc1C(F)(F)F.

What is the InChIKey of 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile?

The InChIKey is YRSFTIZZGZWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F6N3O2/c1-13(2)32-19-15(8-31)4-17(5-18(19)23(25,26)27)35-9-16-7-22(34,6-14(3)33-16)20-10-21(11-20,12-20)24(28,29)30/h4-5,13-14,16,32-34H,6-7,9-12H2,1-3H3.

What are the key properties of 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile?

5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 505.50 g/mol, XLogP of 5.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-hydroxy-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-2-yl]methoxy]-2-(propan-2-ylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 177304503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).