4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C48H60F5N5O6S3 — CID 155239047

About 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 155239047) has the molecular formula C48H60F5N5O6S3 and a molecular weight of 994.23 g/mol. Its IUPAC name is 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 155239047
• Molecular Formula: C48H60F5N5O6S3
• Molecular Weight: 994.23 g/mol
• Exact Mass: 993.36
• IUPAC Name: 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: C=C(CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCC(O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC2(CCC2)C1)C(F)F
• InChI: InChI=1S/C48H60F5N5O6S3/c1-34(45(49)50)8-9-36-31-47(20-5-21-47)22-16-37(36)32-57-26-28-58(29-27-57)39-12-10-35(11-13-39)46(60)55-67(63,64)42-14-15-43(44(30-42)66(61,62)48(51,52)53)54-38(33-65-41-6-3-2-4-7-41)17-23-56-24-18-40(59)19-25-56/h2-4,6-7,10-15,30,38,40,45,54,59H,1,5,8-9,16-29,31-33H2,(H,55,60)/t38-/m1/s1
• InChIKey: AIBCWFGUZAWUFE-KXQOOQHDSA-N
• XLogP: 8.89
• TPSA: 139.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.23
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 155239047) is 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is C=C(CCC1=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCC(O)CC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)CCC2(CCC2)C1)C(F)F.

What is the InChIKey of 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is AIBCWFGUZAWUFE-KXQOOQHDSA-N. The full InChI is InChI=1S/C48H60F5N5O6S3/c1-34(45(49)50)8-9-36-31-47(20-5-21-47)22-16-37(36)32-57-26-28-58(29-27-57)39-12-10-35(11-13-39)46(60)55-67(63,64)42-14-15-43(44(30-42)66(61,62)48(51,52)53)54-38(33-65-41-6-3-2-4-7-41)17-23-56-24-18-40(59)19-25-56/h2-4,6-7,10-15,30,38,40,45,54,59H,1,5,8-9,16-29,31-33H2,(H,55,60)/t38-/m1/s1.

What are the key properties of 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 994.23 g/mol, XLogP of 8.89, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[8-[3-(difluoromethyl)but-3-enyl]spiro[3.5]non-7-en-7-yl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(4-hydroxypiperidin-1-yl)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 155239047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).