4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde

C29H24F7N3O4 — CID 170105292

IUPAC4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)N1CCN(C(=O)COc2ccc(C(F)(F)F)c(F)c2)CC1C=O
InChIInChI=1S/C29H24F7N3O4/c1-37-25-8-5-18(17-3-2-4-19(11-17)28(31,32)33)12-22(25)27(42)39-10-9-38(14-20(39)15-40)26(41)16-43-21-6-7-23(24(30)13-21)29(34,35)36/h2-8,11-13,15,20,37H,9-10,14,16H2,1H3
InChIKeyFRYRIRPJXRNYJF-UHFFFAOYSA-N
MW611.51 g/mol
LogP5.50
Rot. Bonds7

About 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde

4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde (PubChem CID 170105292) has the molecular formula C29H24F7N3O4 and a molecular weight of 611.51 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
PubChem CID170105292
Molecular FormulaC29H24F7N3O4
Molecular Weight611.51 g/mol
Exact Mass611.17
IUPAC Name4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
SMILESCNc1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)N1CCN(C(=O)COc2ccc(C(F)(F)F)c(F)c2)CC1C=O
InChIInChI=1S/C29H24F7N3O4/c1-37-25-8-5-18(17-3-2-4-19(11-17)28(31,32)33)12-22(25)27(42)39-10-9-38(14-20(39)15-40)26(41)16-43-21-6-7-23(24(30)13-21)29(34,35)36/h2-8,11-13,15,20,37H,9-10,14,16H2,1H3
InChIKeyFRYRIRPJXRNYJF-UHFFFAOYSA-N
XLogP5.50
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.51
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[3,5-bis(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]-4-[2-[2-methyl-4-(trifluoromethoxy)phenoxy]acetyl]piperazine-2-carbaldehyde
CID 169133757
4-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]acetyl]-1-[5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-(methylamino)benzoyl]piperazine-2-carbaldehyde
CID 170105453
1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]-4-[[5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]piperazine-2-carbaldehyde
CID 170106015
4-[2-[2-chloro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[2-methyl-5-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde
CID 170105621
1-[5-bromo-2-(methylamino)benzoyl]-4-[2-(4-fluoro-3-nitrophenoxy)acetyl]piperazine-2-carbaldehyde
CID 170105180
1-[3-(methylaminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 119395870
N-(2-aminoethyl)-1-[2-[3-(trifluoromethyl)phenoxy]acetyl]piperidine-3-carboxamide;hydrochloride
CID 119480106
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 100758159
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124613081
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119636082
1-[(3S)-3-(methylamino)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 124575482

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
The IUPAC name of 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde (CID 170105292) is 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde.
What is the SMILES notation for 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
The canonical SMILES for 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde is CNc1ccc(-c2cccc(C(F)(F)F)c2)cc1C(=O)N1CCN(C(=O)COc2ccc(C(F)(F)F)c(F)c2)CC1C=O.
What is the InChIKey of 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
The InChIKey is FRYRIRPJXRNYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F7N3O4/c1-37-25-8-5-18(17-3-2-4-19(11-17)28(31,32)33)12-22(25)27(42)39-10-9-38(14-20(39)15-40)26(41)16-43-21-6-7-23(24(30)13-21)29(34,35)36/h2-8,11-13,15,20,37H,9-10,14,16H2,1H3.
What are the key properties of 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde?
4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde has a molecular weight of 611.51 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-(trifluoromethyl)phenoxy]acetyl]-1-[2-(methylamino)-5-[3-(trifluoromethyl)phenyl]benzoyl]piperazine-2-carbaldehyde is sourced from PubChem (CID 170105292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).