N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide

C33H29F5N2O3 — CID 71128017

About N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide

N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide (PubChem CID 71128017) has the molecular formula C33H29F5N2O3 and a molecular weight of 596.60 g/mol. Its IUPAC name is N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 71128017
• Molecular Formula: C33H29F5N2O3
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.21
• IUPAC Name: N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)c(OC(C)(C)C(N)=O)c2)c1
• InChI: InChI=1S/C33H29F5N2O3/c1-20-14-25(17-26(34)15-20)32(19-21-8-5-4-6-9-21,40-29(41)22-10-7-11-24(16-22)33(36,37)38)23-12-13-27(35)28(18-23)43-31(2,3)30(39)42/h4-18H,19H2,1-3H3,(H2,39,42)(H,40,41)/t32-/m1/s1
• InChIKey: ZECDYXGAPYHCBD-JGCGQSQUSA-N
• XLogP: 6.85
• TPSA: 81.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide (CID 71128017) is N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide is Cc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2cccc(C(F)(F)F)c2)c2ccc(F)c(OC(C)(C)C(N)=O)c2)c1.

What is the InChIKey of N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ZECDYXGAPYHCBD-JGCGQSQUSA-N. The full InChI is InChI=1S/C33H29F5N2O3/c1-20-14-25(17-26(34)15-20)32(19-21-8-5-4-6-9-21,40-29(41)22-10-7-11-24(16-22)33(36,37)38)23-12-13-27(35)28(18-23)43-31(2,3)30(39)42/h4-18H,19H2,1-3H3,(H2,39,42)(H,40,41)/t32-/m1/s1.

What are the key properties of N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide?

N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 596.60 g/mol, XLogP of 6.85, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-(1-amino-2-methyl-1-oxopropan-2-yl)oxy-4-fluorophenyl]-1-(3-fluoro-5-methylphenyl)-2-phenylethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 71128017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).