1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone

C25H27ClF3NO3 — CID 58737442

IUPAC1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC(COc2ccc(OC(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H27ClF3NO3/c26-20-6-4-19(5-7-20)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-21-8-10-22(11-9-21)33-25(27,28)29/h4-11,18H,1-3,12-17H2
InChIKeyIXVHDHZUVAMLKL-UHFFFAOYSA-N
MW481.94 g/mol
LogP6.02
Rot. Bonds8

About 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone

1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone (PubChem CID 58737442) has the molecular formula C25H27ClF3NO3 and a molecular weight of 481.94 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
PubChem CID58737442
Molecular FormulaC25H27ClF3NO3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Name1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone
SMILESO=C(CN1CCCC(COc2ccc(OC(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H27ClF3NO3/c26-20-6-4-19(5-7-20)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-21-8-10-22(11-9-21)33-25(27,28)29/h4-11,18H,1-3,12-17H2
InChIKeyIXVHDHZUVAMLKL-UHFFFAOYSA-N
XLogP6.02
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

tris(1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine);[1-(4-chlorophenyl)cyclobutyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 161196249
CID 158804757
CID 158804757
[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
(3S)-1-[[1-(4-chlorophenyl)cyclobutyl]methyl]-3-(phenoxymethyl)piperidine
CID 58998520
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetic acid
CID 165429432
2-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]acetamide
CID 110258523
1-[3-[(4-chlorophenoxy)methyl]piperidin-1-yl]butan-1-one
CID 110638727
4-[[1-(4-chlorophenyl)piperidin-3-yl]methoxy]benzoic acid
CID 11725139
1-[1-[2-(trifluoromethoxy)phenyl]cyclobutyl]-2-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanol
CID 89021148
2-(4-chlorophenyl)-1-[(3S)-3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 58737477
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
2-[(3R)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]acetic acid
CID 97074078

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone (CID 58737442) is 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone is O=C(CN1CCCC(COc2ccc(OC(F)(F)F)cc2)C1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone?
The InChIKey is IXVHDHZUVAMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3NO3/c26-20-6-4-19(5-7-20)24(12-2-13-24)23(31)16-30-14-1-3-18(15-30)17-32-21-8-10-22(11-9-21)33-25(27,28)29/h4-11,18H,1-3,12-17H2.
What are the key properties of 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone?
1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone has a molecular weight of 481.94 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclobutyl]-2-[3-[[4-(trifluoromethoxy)phenoxy]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 58737442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).