formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C29H31F3N2O5 — CID 144867193

IUPACformamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(-c2cccc(CO)c2)ccc1OC1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.NC=O
InChIInChI=1S/C28H28F3NO4.CH3NO/c1-19-15-23(22-4-2-3-21(16-22)18-33)7-10-26(19)35-24-11-13-32(14-12-24)27(34)17-20-5-8-25(9-6-20)36-28(29,30)31;2-1-3/h2-10,15-16,24,33H,11-14,17-18H2,1H3;1H,(H2,2,3)
InChIKeyYJPFVCZQGWZXMH-UHFFFAOYSA-N
MW544.57 g/mol
LogP4.77
Rot. Bonds7

About formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 144867193) has the molecular formula C29H31F3N2O5 and a molecular weight of 544.57 g/mol. Its IUPAC name is formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Nameformamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID144867193
Molecular FormulaC29H31F3N2O5
Molecular Weight544.57 g/mol
Exact Mass544.22
IUPAC Nameformamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(-c2cccc(CO)c2)ccc1OC1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.NC=O
InChIInChI=1S/C28H28F3NO4.CH3NO/c1-19-15-23(22-4-2-3-21(16-22)18-33)7-10-26(19)35-24-11-13-32(14-12-24)27(34)17-20-5-8-25(9-6-20)36-28(29,30)31;2-1-3/h2-10,15-16,24,33H,11-14,17-18H2,1H3;1H,(H2,2,3)
InChIKeyYJPFVCZQGWZXMH-UHFFFAOYSA-N
XLogP4.77
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.57
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 144867204
5-[3-(2-hydroxyethyl)-1,2-dihydroimidazol-5-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 144867100
5-[N-methyl-C-(methyliminomethyl)carbonimidoyl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide;propan-1-ol
CID 144867179
N-methyl-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 144867195
2-(3-fluorophenyl)-1-[4-(4-methylphenoxy)piperidin-1-yl]ethanone
CID 50846863
1-[4-[3-(trifluoromethoxy)phenoxy]piperidin-1-yl]propan-1-one
CID 145486092
5-[1-[(1,1-dioxothietan-3-yl)amino]-3-iminopropan-2-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
CID 123299446
1-[4-(4-fluorophenoxy)piperidin-1-yl]-2-phenylethanone
CID 110396939
6-methyl-4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]pyrrolidin-3-yl]oxypyran-2-one
CID 90628781
5-[2-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 140814417
2-phenyl-1-[3-[[3-(trifluoromethoxy)phenyl]methoxy]piperidin-1-yl]ethanone
CID 42844188
2-[(4R)-3-fluoro-1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxy-4-hydroxybenzamide
CID 144999069

Frequently Asked Questions

What is the IUPAC name of formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 144867193) is formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Cc1cc(-c2cccc(CO)c2)ccc1OC1CCN(C(=O)Cc2ccc(OC(F)(F)F)cc2)CC1.NC=O.
What is the InChIKey of formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is YJPFVCZQGWZXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4.CH3NO/c1-19-15-23(22-4-2-3-21(16-22)18-33)7-10-26(19)35-24-11-13-32(14-12-24)27(34)17-20-5-8-25(9-6-20)36-28(29,30)31;2-1-3/h2-10,15-16,24,33H,11-14,17-18H2,1H3;1H,(H2,2,3).
What are the key properties of formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 544.57 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;1-[4-[4-[3-(hydroxymethyl)phenyl]-2-methylphenoxy]piperidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 144867193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).