5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid

C25H24Cl3F4NO4 — CID 171927685

IUPAC5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid
SMILESO=C(Cl)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23Cl3FNO2.C2HF3O2/c24-19-2-1-3-20(25)18(19)12-28-8-6-14(7-9-28)13-30-22-11-21(27)17(23(26)29)10-16(22)15-4-5-15;3-2(4,5)1(6)7/h1-3,10-11,14-15H,4-9,12-13H2;(H,6,7)
InChIKeyHSHVYAAZYXMISX-UHFFFAOYSA-N
MW584.82 g/mol
LogP7.31
Rot. Bonds7

About 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid

5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid (PubChem CID 171927685) has the molecular formula C25H24Cl3F4NO4 and a molecular weight of 584.82 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid
PubChem CID171927685
Molecular FormulaC25H24Cl3F4NO4
Molecular Weight584.82 g/mol
Exact Mass583.07
IUPAC Name5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid
SMILESO=C(Cl)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23Cl3FNO2.C2HF3O2/c24-19-2-1-3-20(25)18(19)12-28-8-6-14(7-9-28)13-30-22-11-21(27)17(23(26)29)10-16(22)15-4-5-15;3-2(4,5)1(6)7/h1-3,10-11,14-15H,4-9,12-13H2;(H,6,7)
InChIKeyHSHVYAAZYXMISX-UHFFFAOYSA-N
XLogP7.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.82
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-4-[[1-[(2,4-dichloro-5-fluorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluoro-N-methylsulfonylbenzamide;2,2,2-trifluoroacetic acid
CID 118110846
methyl (4S,5R)-3-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylate
CID 130184837
5-cyclopropyl-2-fluoro-N-methylsulfonyl-4-[[1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methoxy]benzamide;2,2,2-trifluoroacetic acid
CID 118110672
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654
4-[[1-[[3-chloro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110940
[4-[[1-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorophenyl]-cyclopentylmethanone;ethyl formate
CID 145265907
5-cyclopropyl-2-fluoro-4-[[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methoxy]benzoic acid
CID 118110655
ethane;methyl 5-cyclopropyl-4-[[1-[(3,5-dichloro-2-methylphenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 144850326
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144849863
1-[4-[[1-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;ethane
CID 144996118
4-[[1-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide
CID 144849968
N-(azetidin-1-ylsulfinyl)-5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 144850315

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid (CID 171927685) is 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid is O=C(Cl)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid?
The InChIKey is HSHVYAAZYXMISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3FNO2.C2HF3O2/c24-19-2-1-3-20(25)18(19)12-28-8-6-14(7-9-28)13-30-22-11-21(27)17(23(26)29)10-16(22)15-4-5-15;3-2(4,5)1(6)7/h1-3,10-11,14-15H,4-9,12-13H2;(H,6,7).
What are the key properties of 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid?
5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid has a molecular weight of 584.82 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl chloride;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171927685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).