4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol

C49H55Cl3F6N4O5S2 — CID 144850298

About 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol

4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol (PubChem CID 144850298) has the molecular formula C49H55Cl3F6N4O5S2 and a molecular weight of 1064.48 g/mol. Its IUPAC name is 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol.

Molecular Properties

• Compound Name: 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol
• PubChem CID: 144850298
• Molecular Formula: C49H55Cl3F6N4O5S2
• Molecular Weight: 1064.48 g/mol
• Exact Mass: 1062.26
• IUPAC Name: 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol
• SMILES: CCO.CSNC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.O=C(NS)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
• InChI: InChI=1S/C24H24Cl2F4N2O2S.C23H25ClF2N2O2S.C2H6O/c25-16-7-15(8-17(26)9-16)22(24(28,29)30)32-5-3-13(4-6-32)12-34-21-11-20(27)19(23(33)31-35)10-18(21)14-1-2-14;1-31-27-23(29)19-10-18(14-4-5-14)22(11-21(19)26)30-17-3-2-8-28(13-17)12-15-6-7-16(25)9-20(15)24;1-2-3/h7-11,13-14,22,35H,1-6,12H2,(H,31,33);6-7,9-11,14,17H,2-5,8,12-13H2,1H3,(H,27,29);3H,2H2,1H3
• InChIKey: RVMFDODRTMEFFH-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 103.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.48
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol?

The IUPAC name of 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol (CID 144850298) is 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol.

What is the SMILES notation for 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol?

The canonical SMILES for 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol is CCO.CSNC(=O)c1cc(C2CC2)c(OC2CCCN(Cc3ccc(F)cc3Cl)C2)cc1F.O=C(NS)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.

What is the InChIKey of 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol?

The InChIKey is RVMFDODRTMEFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F4N2O2S.C23H25ClF2N2O2S.C2H6O/c25-16-7-15(8-17(26)9-16)22(24(28,29)30)32-5-3-13(4-6-32)12-34-21-11-20(27)19(23(33)31-35)10-18(21)14-1-2-14;1-31-27-23(29)19-10-18(14-4-5-14)22(11-21(19)26)30-17-3-2-8-28(13-17)12-15-6-7-16(25)9-20(15)24;1-2-3/h7-11,13-14,22,35H,1-6,12H2,(H,31,33);6-7,9-11,14,17H,2-5,8,12-13H2,1H3,(H,27,29);3H,2H2,1H3.

What are the key properties of 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol?

4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol has a molecular weight of 1064.48 g/mol, XLogP of 12.52, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol is sourced from PubChem (CID 144850298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).