N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

C28H29ClF3N3O4 — CID 59846824

About N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide

N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (PubChem CID 59846824) has the molecular formula C28H29ClF3N3O4 and a molecular weight of 564.00 g/mol. Its IUPAC name is N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• PubChem CID: 59846824
• Molecular Formula: C28H29ClF3N3O4
• Molecular Weight: 564.00 g/mol
• Exact Mass: 563.18
• IUPAC Name: N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide
• SMILES: CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(Cl)cc1)c1cccc(OCC(N)=O)c1
• InChI: InChI=1S/C28H29ClF3N3O4/c1-17(35-26(37)27(2,3)39-25-12-9-20(15-34-25)28(30,31)32)23(13-18-7-10-21(29)11-8-18)19-5-4-6-22(14-19)38-16-24(33)36/h4-12,14-15,17,23H,13,16H2,1-3H3,(H2,33,36)(H,35,37)
• InChIKey: KYIYLIKKHOXFFE-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 103.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.00
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The IUPAC name of N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide (CID 59846824) is N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide.

What is the SMILES notation for N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The canonical SMILES for N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(Cl)cc1)c1cccc(OCC(N)=O)c1.

What is the InChIKey of N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

The InChIKey is KYIYLIKKHOXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O4/c1-17(35-26(37)27(2,3)39-25-12-9-20(15-34-25)28(30,31)32)23(13-18-7-10-21(29)11-8-18)19-5-4-6-22(14-19)38-16-24(33)36/h4-12,14-15,17,23H,13,16H2,1-3H3,(H2,33,36)(H,35,37).

What are the key properties of N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide?

N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide has a molecular weight of 564.00 g/mol, XLogP of 5.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(2-amino-2-oxoethoxy)phenyl]-4-(4-chlorophenyl)butan-2-yl]-2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanamide is sourced from PubChem (CID 59846824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).