N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C14H18BrF3N2OS — CID 86839466

IUPACN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2OS/c1-19(7-10-6-12(15)22-8-10)13(21)11-2-4-20(5-3-11)9-14(16,17)18/h6,8,11H,2-5,7,9H2,1H3
InChIKeyUIABZYCYHUIDQL-UHFFFAOYSA-N
MW399.28 g/mol
LogP3.74
Rot. Bonds4

About N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 86839466) has the molecular formula C14H18BrF3N2OS and a molecular weight of 399.28 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID86839466
Molecular FormulaC14H18BrF3N2OS
Molecular Weight399.28 g/mol
Exact Mass398.03
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESCN(Cc1csc(Br)c1)C(=O)C1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H18BrF3N2OS/c1-19(7-10-6-12(15)22-8-10)13(21)11-2-4-20(5-3-11)9-14(16,17)18/h6,8,11H,2-5,7,9H2,1H3
InChIKeyUIABZYCYHUIDQL-UHFFFAOYSA-N
XLogP3.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 86839466) is N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is CN(Cc1csc(Br)c1)C(=O)C1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is UIABZYCYHUIDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2OS/c1-19(7-10-6-12(15)22-8-10)13(21)11-2-4-20(5-3-11)9-14(16,17)18/h6,8,11H,2-5,7,9H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 399.28 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-N-methyl-1-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 86839466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).