4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

C49H53ClF4N4O7S3 — CID 174696347

About 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide

4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (PubChem CID 174696347) has the molecular formula C49H53ClF4N4O7S3 and a molecular weight of 1017.63 g/mol. Its IUPAC name is 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• PubChem CID: 174696347
• Molecular Formula: C49H53ClF4N4O7S3
• Molecular Weight: 1017.63 g/mol
• Exact Mass: 1016.27
• IUPAC Name: 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
• SMILES: O=C(NS(=O)(=O)c1ccc([C@@H](CCN2CCN(C[C@@H](O)CF)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([C@@H](O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C49H53ClF4N4O7S3/c50-38-14-10-34(11-15-38)43-8-4-5-9-45(43)47(60)35-21-24-58(25-22-35)39-16-12-36(13-17-39)48(61)55-68(64,65)42-18-19-44(46(30-42)67(62,63)49(52,53)54)37(33-66-41-6-2-1-3-7-41)20-23-56-26-28-57(29-27-56)32-40(59)31-51/h1-19,30,35,37,40,47,59-60H,20-29,31-33H2,(H,55,61)/t37-,40-,47+/m0/s1
• InChIKey: QDNPHIPWXRSSCI-SWCKRUFYSA-N
• XLogP: 8.58
• TPSA: 147.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.63
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The IUPAC name of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide (CID 174696347) is 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide.

What is the SMILES notation for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The canonical SMILES for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc([C@@H](CCN2CCN(C[C@@H](O)CF)CC2)CSc2ccccc2)c(S(=O)(=O)C(F)(F)F)c1)c1ccc(N2CCC([C@@H](O)c3ccccc3-c3ccc(Cl)cc3)CC2)cc1.

What is the InChIKey of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

The InChIKey is QDNPHIPWXRSSCI-SWCKRUFYSA-N. The full InChI is InChI=1S/C49H53ClF4N4O7S3/c50-38-14-10-34(11-15-38)43-8-4-5-9-45(43)47(60)35-21-24-58(25-22-35)39-16-12-36(13-17-39)48(61)55-68(64,65)42-18-19-44(46(30-42)67(62,63)49(52,53)54)37(33-66-41-6-2-1-3-7-41)20-23-56-26-28-57(29-27-56)32-40(59)31-51/h1-19,30,35,37,40,47,59-60H,20-29,31-33H2,(H,55,61)/t37-,40-,47+/m0/s1.

What are the key properties of 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide?

4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide has a molecular weight of 1017.63 g/mol, XLogP of 8.58, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(R)-[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]-N-[4-[(2R)-4-[4-[(2R)-3-fluoro-2-hydroxypropyl]piperazin-1-yl]-1-phenylsulfanylbutan-2-yl]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide is sourced from PubChem (CID 174696347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).