2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone

C18H17F6N3O4S2 — CID 171926058

IUPAC2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCc1nc(CN2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O2S2.C2HF3O2/c1-10-20-11(9-25-10)8-21-4-6-22(7-5-21)15(24)13-3-2-12(26-13)14(23)16(17,18)19;3-2(4,5)1(6)7/h2-3,9H,4-8H2,1H3;(H,6,7)
InChIKeyUDFUBDPENZMYPS-UHFFFAOYSA-N
MW517.47 g/mol
LogP3.85
Rot. Bonds4

About 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone

2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 171926058) has the molecular formula C18H17F6N3O4S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID171926058
Molecular FormulaC18H17F6N3O4S2
Molecular Weight517.47 g/mol
Exact Mass517.06
IUPAC Name2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
SMILESCc1nc(CN2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H16F3N3O2S2.C2HF3O2/c1-10-20-11(9-25-10)8-21-4-6-22(7-5-21)15(24)13-3-2-12(26-13)14(23)16(17,18)19;3-2(4,5)1(6)7/h2-3,9H,4-8H2,1H3;(H,6,7)
InChIKeyUDFUBDPENZMYPS-UHFFFAOYSA-N
XLogP3.85
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone (CID 171926058) is 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone is Cc1nc(CN2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is UDFUBDPENZMYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S2.C2HF3O2/c1-10-20-11(9-25-10)8-21-4-6-22(7-5-21)15(24)13-3-2-12(26-13)14(23)16(17,18)19;3-2(4,5)1(6)7/h2-3,9H,4-8H2,1H3;(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone?
2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 517.47 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;2,2,2-trifluoro-1-[5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 171926058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).