1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone

C50H62F3N3O6S3 — CID 158997135

About 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone

1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (PubChem CID 158997135) has the molecular formula C50H62F3N3O6S3 and a molecular weight of 954.26 g/mol. Its IUPAC name is 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.

Molecular Properties

• Compound Name: 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
• PubChem CID: 158997135
• Molecular Formula: C50H62F3N3O6S3
• Molecular Weight: 954.26 g/mol
• Exact Mass: 953.38
• IUPAC Name: 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone
• SMILES: CC1(C)CCC(C23CC(C)(C2)C3)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CC6(COC6)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1
• InChI: InChI=1S/C50H62F3N3O6S3/c1-46(2)17-15-43(49-29-47(3,30-49)31-49)39(25-46)26-54-19-21-56(22-20-54)40-12-9-37(10-13-40)44(57)28-64(58,59)42-14-11-38(45(24-42)65(60,61)50(51,52)53)23-36(27-63-41-7-5-4-6-8-41)16-18-55-32-48(33-55)34-62-35-48/h4-14,24,36H,15-23,25-35H2,1-3H3/t36-,47?,49?/m0/s1
• InChIKey: DPLHIDAYKIFHQI-RKNDNMAKSA-N
• XLogP: 9.13
• TPSA: 104.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.26
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?

The IUPAC name of 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone (CID 158997135) is 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone.

What is the SMILES notation for 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?

The canonical SMILES for 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is CC1(C)CCC(C23CC(C)(C2)C3)=C(CN2CCN(c3ccc(C(=O)CS(=O)(=O)c4ccc(C[C@H](CCN5CC6(COC6)C5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1.

What is the InChIKey of 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?

The InChIKey is DPLHIDAYKIFHQI-RKNDNMAKSA-N. The full InChI is InChI=1S/C50H62F3N3O6S3/c1-46(2)17-15-43(49-29-47(3,30-49)31-49)39(25-46)26-54-19-21-56(22-20-54)40-12-9-37(10-13-40)44(57)28-64(58,59)42-14-11-38(45(24-42)65(60,61)50(51,52)53)23-36(27-63-41-7-5-4-6-8-41)16-18-55-32-48(33-55)34-62-35-48/h4-14,24,36H,15-23,25-35H2,1-3H3/t36-,47?,49?/m0/s1.

What are the key properties of 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone?

1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone has a molecular weight of 954.26 g/mol, XLogP of 9.13, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[5,5-dimethyl-2-(3-methyl-1-bicyclo[1.1.1]pentanyl)cyclohexen-1-yl]methyl]piperazin-1-yl]phenyl]-2-[4-[(2R)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-2-(phenylsulfanylmethyl)butyl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylethanone is sourced from PubChem (CID 158997135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).