2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide

C18H20F3N4O2S+ — CID 8548208

IUPAC2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)12-2-1-3-13(10-12)25-7-5-24(6-8-25)11-15(26)23-17-14(16(22)27)4-9-28-17/h1-4,9-10H,5-8,11H2,(H2,22,27)(H,23,26)/p+1
InChIKeyDYVWVESOHPFLPT-UHFFFAOYSA-O
MW413.45 g/mol
LogP1.21
Rot. Bonds5

About 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide

2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide (PubChem CID 8548208) has the molecular formula C18H20F3N4O2S+ and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
PubChem CID8548208
Molecular FormulaC18H20F3N4O2S+
Molecular Weight413.45 g/mol
Exact Mass413.13
IUPAC Name2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
SMILESNC(=O)c1ccsc1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C18H19F3N4O2S/c19-18(20,21)12-2-1-3-13(10-12)25-7-5-24(6-8-25)11-15(26)23-17-14(16(22)27)4-9-28-17/h1-4,9-10H,5-8,11H2,(H2,22,27)(H,23,26)/p+1
InChIKeyDYVWVESOHPFLPT-UHFFFAOYSA-O
XLogP1.21
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide (CID 8548208) is 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide is NC(=O)c1ccsc1NC(=O)C[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
The InChIKey is DYVWVESOHPFLPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19F3N4O2S/c19-18(20,21)12-2-1-3-13(10-12)25-7-5-24(6-8-25)11-15(26)23-17-14(16(22)27)4-9-28-17/h1-4,9-10H,5-8,11H2,(H2,22,27)(H,23,26)/p+1.
What are the key properties of 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide?
2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide has a molecular weight of 413.45 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 8548208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).