2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide

C20H20BrF3N2O — CID 59438518

IUPAC2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2Br)(c2ccccc2)C1
InChIInChI=1S/C20H20BrF3N2O/c1-26-11-5-10-19(13-26,14-6-3-2-4-7-14)25-18(27)16-9-8-15(12-17(16)21)20(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,25,27)
InChIKeyQTLISNUANNWWKH-UHFFFAOYSA-N
MW441.29 g/mol
LogP4.82
Rot. Bonds3

About 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide

2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 59438518) has the molecular formula C20H20BrF3N2O and a molecular weight of 441.29 g/mol. Its IUPAC name is 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID59438518
Molecular FormulaC20H20BrF3N2O
Molecular Weight441.29 g/mol
Exact Mass440.07
IUPAC Name2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide
SMILESCN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2Br)(c2ccccc2)C1
InChIInChI=1S/C20H20BrF3N2O/c1-26-11-5-10-19(13-26,14-6-3-2-4-7-14)25-18(27)16-9-8-15(12-17(16)21)20(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,25,27)
InChIKeyQTLISNUANNWWKH-UHFFFAOYSA-N
XLogP4.82
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.29
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide (CID 59438518) is 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide is CN1CCCC(NC(=O)c2ccc(C(F)(F)F)cc2Br)(c2ccccc2)C1.
What is the InChIKey of 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is QTLISNUANNWWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrF3N2O/c1-26-11-5-10-19(13-26,14-6-3-2-4-7-14)25-18(27)16-9-8-15(12-17(16)21)20(22,23)24/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,25,27).
What are the key properties of 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide?
2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 441.29 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 59438518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).