3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide

C20H27BrF3N3O2 — CID 44540324

IUPAC3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)(C(=O)NCCN1CCC(CNC(=O)c2cccc(Br)c2)CC1)C(F)(F)F
InChIInChI=1S/C20H27BrF3N3O2/c1-19(2,20(22,23)24)18(29)25-8-11-27-9-6-14(7-10-27)13-26-17(28)15-4-3-5-16(21)12-15/h3-5,12,14H,6-11,13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyKFPZMBDEWSXCQA-UHFFFAOYSA-N
MW478.35 g/mol
LogP3.60
Rot. Bonds7

About 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide

3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide (PubChem CID 44540324) has the molecular formula C20H27BrF3N3O2 and a molecular weight of 478.35 g/mol. Its IUPAC name is 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide
PubChem CID44540324
Molecular FormulaC20H27BrF3N3O2
Molecular Weight478.35 g/mol
Exact Mass477.12
IUPAC Name3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide
SMILESCC(C)(C(=O)NCCN1CCC(CNC(=O)c2cccc(Br)c2)CC1)C(F)(F)F
InChIInChI=1S/C20H27BrF3N3O2/c1-19(2,20(22,23)24)18(29)25-8-11-27-9-6-14(7-10-27)13-26-17(28)15-4-3-5-16(21)12-15/h3-5,12,14H,6-11,13H2,1-2H3,(H,25,29)(H,26,28)
InChIKeyKFPZMBDEWSXCQA-UHFFFAOYSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide with MolForge

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Related Compounds

3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
3-bromo-N-(2-morpholin-4-ylethyl)benzamide
CID 669309
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
3-bromo-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 16895865
3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917
3-bromo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzamide
CID 108537613
3-bromo-N-[[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]methyl]benzamide
CID 108935231
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895556
3-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]benzamide;hydrochloride
CID 119645286
3-(2,2-dimethylpropanoylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 49056474
3-bromo-N-[[1-(3-cyanopyrazin-2-yl)piperidin-4-yl]methyl]benzamide
CID 121109949
N-[[1-[2-(tert-butylcarbamoylamino)ethyl]piperidin-4-yl]methyl]-3,5-dichlorobenzamide
CID 71517047

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide?
The IUPAC name of 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide (CID 44540324) is 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide?
The canonical SMILES for 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide is CC(C)(C(=O)NCCN1CCC(CNC(=O)c2cccc(Br)c2)CC1)C(F)(F)F.
What is the InChIKey of 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide?
The InChIKey is KFPZMBDEWSXCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrF3N3O2/c1-19(2,20(22,23)24)18(29)25-8-11-27-9-6-14(7-10-27)13-26-17(28)15-4-3-5-16(21)12-15/h3-5,12,14H,6-11,13H2,1-2H3,(H,25,29)(H,26,28).
What are the key properties of 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide?
3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide has a molecular weight of 478.35 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-[2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]ethyl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 44540324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).