4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride

C96H99Cl2F15N6O19 — CID 159267570

About 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride

4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride (PubChem CID 159267570) has the molecular formula C96H99Cl2F15N6O19 and a molecular weight of 1996.75 g/mol. Its IUPAC name is 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride
• PubChem CID: 159267570
• Molecular Formula: C96H99Cl2F15N6O19
• Molecular Weight: 1996.75 g/mol
• Exact Mass: 1994.61
• IUPAC Name: 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride
• SMILES: COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(C(F)(F)F)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(Cl)n2)C(F)(F)F)ccc1OCCO.Cl
• InChI: InChI=1S/C37H36F6N2O7.C30H32ClF3N2O7.C29H30F6N2O5.ClH/c1-34(2,45-33(48)52-22-23-7-5-4-6-8-23)27-20-28(24-9-12-26(13-10-24)36(38,39)40)44-32(21-27)35(49,37(41,42)43)16-15-29(47)25-11-14-30(51-18-17-46)31(19-25)50-3;1-28(2,36-27(39)43-18-19-7-5-4-6-8-19)21-16-25(35-26(31)17-21)29(40,30(32,33)34)12-11-22(38)20-9-10-23(42-14-13-37)24(15-20)41-3;1-26(2,36)20-15-21(17-4-7-19(8-5-17)28(30,31)32)37-25(16-20)27(40,29(33,34)35)11-10-22(39)18-6-9-23(42-13-12-38)24(14-18)41-3;/h4-14,19-21,46,49H,15-18,22H2,1-3H3,(H,45,48);4-10,15-17,37,40H,11-14,18H2,1-3H3,(H,36,39);4-9,14-16,38,40H,10-13,36H2,1-3H3;1H
• InChIKey: XZVLVFDUSVPNFZ-UHFFFAOYSA-N
• XLogP: 19.59
• TPSA: 369.32 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1996.75
LogP ≤ 5	19.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride?

The IUPAC name of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride (CID 159267570) is 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride?

The canonical SMILES for 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride is COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)N)cc(-c3ccc(C(F)(F)F)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(-c3ccc(C(F)(F)F)cc3)n2)C(F)(F)F)ccc1OCCO.COc1cc(C(=O)CCC(O)(c2cc(C(C)(C)NC(=O)OCc3ccccc3)cc(Cl)n2)C(F)(F)F)ccc1OCCO.Cl.

What is the InChIKey of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride?

The InChIKey is XZVLVFDUSVPNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6N2O7.C30H32ClF3N2O7.C29H30F6N2O5.ClH/c1-34(2,45-33(48)52-22-23-7-5-4-6-8-23)27-20-28(24-9-12-26(13-10-24)36(38,39)40)44-32(21-27)35(49,37(41,42)43)16-15-29(47)25-11-14-30(51-18-17-46)31(19-25)50-3;1-28(2,36-27(39)43-18-19-7-5-4-6-8-19)21-16-25(35-26(31)17-21)29(40,30(32,33)34)12-11-22(38)20-9-10-23(42-14-13-37)24(15-20)41-3;1-26(2,36)20-15-21(17-4-7-19(8-5-17)28(30,31)32)37-25(16-20)27(40,29(33,34)35)11-10-22(39)18-6-9-23(42-13-12-38)24(14-18)41-3;/h4-14,19-21,46,49H,15-18,22H2,1-3H3,(H,45,48);4-10,15-17,37,40H,11-14,18H2,1-3H3,(H,36,39);4-9,14-16,38,40H,10-13,36H2,1-3H3;1H.

What are the key properties of 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride?

4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride has a molecular weight of 1996.75 g/mol, XLogP of 19.59, 38 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-aminopropan-2-yl)-6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-5,5,5-trifluoro-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one;benzyl N-[2-[2-chloro-6-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-4-pyridinyl]propan-2-yl]carbamate;benzyl N-[2-[2-[1,1,1-trifluoro-2-hydroxy-5-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-5-oxopentan-2-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]propan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 159267570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).