1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

C20H17ClF6N2O4S — CID 121300126

IUPAC1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H16ClF3N2O2S.C2HF3O2/c19-13-3-1-2-12(10-13)11-23-6-8-24(9-7-23)17(26)15-5-4-14(27-15)16(25)18(20,21)22;3-2(4,5)1(6)7/h1-5,10H,6-9,11H2;(H,6,7)
InChIKeyJJMJEFOOTLOFAN-UHFFFAOYSA-N
MW530.87 g/mol
LogP1.99
Rot. Bonds4

About 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate

1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (PubChem CID 121300126) has the molecular formula C20H17ClF6N2O4S and a molecular weight of 530.87 g/mol. Its IUPAC name is 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
PubChem CID121300126
Molecular FormulaC20H17ClF6N2O4S
Molecular Weight530.87 g/mol
Exact Mass530.05
IUPAC Name1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C18H16ClF3N2O2S.C2HF3O2/c19-13-3-1-2-12(10-13)11-23-6-8-24(9-7-23)17(26)15-5-4-14(27-15)16(25)18(20,21)22;3-2(4,5)1(6)7/h1-5,10H,6-9,11H2;(H,6,7)
InChIKeyJJMJEFOOTLOFAN-UHFFFAOYSA-N
XLogP1.99
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.87
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-(2-chlorobenzyl)-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 16065840
US9776991, Example 3
CID 118112541
4-(3-chlorophenyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527366
3-chloro-N-ethyl-N-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]benzamide
CID 2530449
US9776991, Example 81
CID 118112506
US9776991, Example 60
CID 118112685
US9776991, Example 64
CID 118112776
US9776991, Example 48
CID 118112977
US9776991, Example 131
CID 118112978
5-acetyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-2-thiophenecarboxamide
CID 24790542
5-(3-chlorophenyl)-N-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527106
5-(3-chlorophenyl)-N-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44527118

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The IUPAC name of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate (CID 121300126) is 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
The InChIKey is JJMJEFOOTLOFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O2S.C2HF3O2/c19-13-3-1-2-12(10-13)11-23-6-8-24(9-7-23)17(26)15-5-4-14(27-15)16(25)18(20,21)22;3-2(4,5)1(6)7/h1-5,10H,6-9,11H2;(H,6,7).
What are the key properties of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate?
1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate has a molecular weight of 530.87 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]-2,2,2-trifluoroethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 121300126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).