2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

C14H19BrF3N3OS — CID 78792821

IUPAC2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)(F)F)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H19BrF3N3OS/c1-10(13(22)19-9-14(16,17)18)21-6-4-20(5-7-21)8-11-2-3-12(15)23-11/h2-3,10H,4-9H2,1H3,(H,19,22)
InChIKeyZMRSKVQBXANTBN-UHFFFAOYSA-N
MW414.29 g/mol
LogP2.70
Rot. Bonds5

About 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide

2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 78792821) has the molecular formula C14H19BrF3N3OS and a molecular weight of 414.29 g/mol. Its IUPAC name is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID78792821
Molecular FormulaC14H19BrF3N3OS
Molecular Weight414.29 g/mol
Exact Mass413.04
IUPAC Name2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCC(C(=O)NCC(F)(F)F)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C14H19BrF3N3OS/c1-10(13(22)19-9-14(16,17)18)21-6-4-20(5-7-21)8-11-2-3-12(15)23-11/h2-3,10H,4-9H2,1H3,(H,19,22)
InChIKeyZMRSKVQBXANTBN-UHFFFAOYSA-N
XLogP2.70
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide (CID 78792821) is 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is CC(C(=O)NCC(F)(F)F)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is ZMRSKVQBXANTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3N3OS/c1-10(13(22)19-9-14(16,17)18)21-6-4-20(5-7-21)8-11-2-3-12(15)23-11/h2-3,10H,4-9H2,1H3,(H,19,22).
What are the key properties of 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide?
2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 414.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 78792821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).