N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide

C17H20BrF3N2O2 — CID 108932888

IUPACN-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCc1ccc(Br)cc1)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H20BrF3N2O2/c18-14-4-1-12(2-5-14)3-6-15(24)23-9-7-13(8-10-23)11-22-16(25)17(19,20)21/h1-2,4-5,13H,3,6-11H2,(H,22,25)
InChIKeyWYBWYAALXQPHSR-UHFFFAOYSA-N
MW421.26 g/mol
LogP3.30
Rot. Bonds5

About N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide

N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 108932888) has the molecular formula C17H20BrF3N2O2 and a molecular weight of 421.26 g/mol. Its IUPAC name is N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID108932888
Molecular FormulaC17H20BrF3N2O2
Molecular Weight421.26 g/mol
Exact Mass420.07
IUPAC NameN-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCc1ccc(Br)cc1)N1CCC(CNC(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H20BrF3N2O2/c18-14-4-1-12(2-5-14)3-6-15(24)23-9-7-13(8-10-23)11-22-16(25)17(19,20)21/h1-2,4-5,13H,3,6-11H2,(H,22,25)
InChIKeyWYBWYAALXQPHSR-UHFFFAOYSA-N
XLogP3.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[3-(4-ethoxy-3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 108932804
2,2,2-trifluoro-N-[[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932658
3-(4-bromophenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119541459
2,2,2-trifluoro-N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]acetamide
CID 108933023
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one
CID 119647269
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
2-cyano-N-[[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]methyl]acetamide
CID 108922137
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one;hydrochloride
CID 119644081
3-(4-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]propan-1-one
CID 119644784
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119519933

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide (CID 108932888) is N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide is O=C(CCc1ccc(Br)cc1)N1CCC(CNC(=O)C(F)(F)F)CC1.
What is the InChIKey of N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is WYBWYAALXQPHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF3N2O2/c18-14-4-1-12(2-5-14)3-6-15(24)23-9-7-13(8-10-23)11-22-16(25)17(19,20)21/h1-2,4-5,13H,3,6-11H2,(H,22,25).
What are the key properties of N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 421.26 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3-(4-bromophenyl)propanoyl]piperidin-4-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 108932888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).