N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide

C31H39F4N3O3 — CID 11671453

About N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide

N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 11671453) has the molecular formula C31H39F4N3O3 and a molecular weight of 577.66 g/mol. Its IUPAC name is N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
• PubChem CID: 11671453
• Molecular Formula: C31H39F4N3O3
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.29
• IUPAC Name: N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
• SMILES: O=C(CC1CCOCC1)N(CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(N2CCOCC2)c(F)c1
• InChI: InChI=1S/C31H39F4N3O3/c32-28-20-27(5-6-29(28)37-13-17-41-18-14-37)38(30(39)19-23-9-15-40-16-10-23)22-25-7-11-36(12-8-25)21-24-1-3-26(4-2-24)31(33,34)35/h1-6,20,23,25H,7-19,21-22H2
• InChIKey: OHWZQCCXDVWHOB-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 45.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The IUPAC name of N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide (CID 11671453) is N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide.

What is the SMILES notation for N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The canonical SMILES for N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide is O=C(CC1CCOCC1)N(CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1)c1ccc(N2CCOCC2)c(F)c1.

What is the InChIKey of N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

The InChIKey is OHWZQCCXDVWHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F4N3O3/c32-28-20-27(5-6-29(28)37-13-17-41-18-14-37)38(30(39)19-23-9-15-40-16-10-23)22-25-7-11-36(12-8-25)21-24-1-3-26(4-2-24)31(33,34)35/h1-6,20,23,25H,7-19,21-22H2.

What are the key properties of N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide?

N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 577.66 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 11671453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).