1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide

C26H31F3N2O5 — CID 144719180

About 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide

1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide (PubChem CID 144719180) has the molecular formula C26H31F3N2O5 and a molecular weight of 508.54 g/mol. Its IUPAC name is 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide
• PubChem CID: 144719180
• Molecular Formula: C26H31F3N2O5
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.22
• IUPAC Name: 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide
• SMILES: CC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1)C(F)(F)F.COc1ccc(C)cc1
• InChI: InChI=1S/C18H21F3N2O4.C8H10O/c1-11(18(19,20)21)16(26)22-9-14(24)23-13(15(25)17(2)10-27-17)8-12-6-4-3-5-7-12;1-7-3-5-8(9-2)6-4-7/h3-7,11,13H,8-10H2,1-2H3,(H,22,26)(H,23,24);3-6H,1-2H3/t11?,13?,17-;/m1./s1
• InChIKey: CBAQDARLJZEODT-GAIOTXOASA-N
• XLogP: 3.39
• TPSA: 97.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

The IUPAC name of 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide (CID 144719180) is 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide.

What is the SMILES notation for 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

The canonical SMILES for 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide is CC(C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)[C@@]1(C)CO1)C(F)(F)F.COc1ccc(C)cc1.

What is the InChIKey of 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

The InChIKey is CBAQDARLJZEODT-GAIOTXOASA-N. The full InChI is InChI=1S/C18H21F3N2O4.C8H10O/c1-11(18(19,20)21)16(26)22-9-14(24)23-13(15(25)17(2)10-27-17)8-12-6-4-3-5-7-12;1-7-3-5-8(9-2)6-4-7/h3-7,11,13H,8-10H2,1-2H3,(H,22,26)(H,23,24);3-6H,1-2H3/t11?,13?,17-;/m1./s1.

What are the key properties of 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide?

1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide has a molecular weight of 508.54 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-4-methylbenzene;3,3,3-trifluoro-2-methyl-N-[2-[[1-[(2R)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]propanamide is sourced from PubChem (CID 144719180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).