4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide

C51H57ClF3N5O8S2 — CID 118646091

About 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide

4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide (PubChem CID 118646091) has the molecular formula C51H57ClF3N5O8S2 and a molecular weight of 1024.62 g/mol. Its IUPAC name is 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
• PubChem CID: 118646091
• Molecular Formula: C51H57ClF3N5O8S2
• Molecular Weight: 1024.62 g/mol
• Exact Mass: 1023.33
• IUPAC Name: 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3OCCCN3CCCCC3)CC2)cc1Oc1ccccc1
• InChI: InChI=1S/C51H57ClF3N5O8S2/c52-39-14-17-44(47(32-39)67-29-9-24-58-22-7-2-8-23-58)43-13-6-5-10-38(43)36-59-25-27-60(28-26-59)40-15-18-45(48(33-40)68-41-11-3-1-4-12-41)50(61)57-70(64,65)42-16-19-46(56-35-37-20-30-66-31-21-37)49(34-42)69(62,63)51(53,54)55/h1,3-6,10-19,32-34,37,56H,2,7-9,20-31,35-36H2,(H,57,61)
• InChIKey: OPGJTWDELIDGRA-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 146.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.62
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?

The IUPAC name of 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide (CID 118646091) is 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide.

What is the SMILES notation for 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?

The canonical SMILES for 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide is O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(Cl)cc3OCCCN3CCCCC3)CC2)cc1Oc1ccccc1.

What is the InChIKey of 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?

The InChIKey is OPGJTWDELIDGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H57ClF3N5O8S2/c52-39-14-17-44(47(32-39)67-29-9-24-58-22-7-2-8-23-58)43-13-6-5-10-38(43)36-59-25-27-60(28-26-59)40-15-18-45(48(33-40)68-41-11-3-1-4-12-41)50(61)57-70(64,65)42-16-19-46(56-35-37-20-30-66-31-21-37)49(34-42)69(62,63)51(53,54)55/h1,3-6,10-19,32-34,37,56H,2,7-9,20-31,35-36H2,(H,57,61).

What are the key properties of 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide?

4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide has a molecular weight of 1024.62 g/mol, XLogP of 9.63, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-[4-chloro-2-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methyl]piperazin-1-yl]-N-[4-(oxan-4-ylmethylamino)-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-2-phenoxybenzamide is sourced from PubChem (CID 118646091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).