4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid

C50H56ClF4N5O7S2 — CID 175280516

About 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid (PubChem CID 175280516) has the molecular formula C50H56ClF4N5O7S2 and a molecular weight of 1014.60 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid.

Molecular Properties

• Compound Name: 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid
• PubChem CID: 175280516
• Molecular Formula: C50H56ClF4N5O7S2
• Molecular Weight: 1014.60 g/mol
• Exact Mass: 1013.32
• IUPAC Name: 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid
• SMILES: O=C(NS(=O)(=O)c1ccc(NC(CCN2CCN(CC(O)CF)CC2)CSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.O=CO
• InChI: InChI=1S/C49H54ClF4N5O5S2.CH2O2/c50-37-14-10-34(11-15-37)43-8-4-5-9-44(43)47(61)35-20-24-59(25-21-35)39-16-12-36(13-17-39)48(62)56-66(63,64)42-18-19-46(45(30-42)49(52,53)54)55-38(33-65-41-6-2-1-3-7-41)22-23-57-26-28-58(29-27-57)32-40(60)31-51;2-1-3/h1-19,30,35,38,40,47,55,60-61H,20-29,31-33H2,(H,56,62);1H,(H,2,3)
• InChIKey: QAHXBROZAIAFHX-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 162.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.60
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid?

The IUPAC name of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid (CID 175280516) is 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid.

What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid?

The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid is O=C(NS(=O)(=O)c1ccc(NC(CCN2CCN(CC(O)CF)CC2)CSc2ccccc2)c(C(F)(F)F)c1)c1ccc(N2CCC(C(O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.O=CO.

What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid?

The InChIKey is QAHXBROZAIAFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54ClF4N5O5S2.CH2O2/c50-37-14-10-34(11-15-37)43-8-4-5-9-44(43)47(61)35-20-24-59(25-21-35)39-16-12-36(13-17-39)48(62)56-66(63,64)42-18-19-46(45(30-42)49(52,53)54)55-38(33-65-41-6-2-1-3-7-41)22-23-57-26-28-58(29-27-57)32-40(60)31-51;2-1-3/h1-19,30,35,38,40,47,55,60-61H,20-29,31-33H2,(H,56,62);1H,(H,2,3).

What are the key properties of 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid?

4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid has a molecular weight of 1014.60 g/mol, XLogP of 8.71, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[[4-[4-(3-fluoro-2-hydroxypropyl)piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)phenyl]sulfonylbenzamide;formic acid is sourced from PubChem (CID 175280516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).