3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

C21H20ClF3N2O8S — CID 68833692

IUPAC3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)C3CCNCC3)c2)c1Cl
InChIInChI=1S/C19H19ClN2O6S.C2HF3O2/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)11-2-1-3-12(8-11)22-18(25)10-4-6-21-7-5-10;3-2(4,5)1(6)7/h1-3,8,10,21H,4-7,9H2,(H,22,25)(H,23,24)(H,26,27);(H,6,7)
InChIKeyGIGWRBPDYMCNNZ-UHFFFAOYSA-N
MW552.91 g/mol
LogP3.80
Rot. Bonds7

About 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid

3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68833692) has the molecular formula C21H20ClF3N2O8S and a molecular weight of 552.91 g/mol. Its IUPAC name is 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68833692
Molecular FormulaC21H20ClF3N2O8S
Molecular Weight552.91 g/mol
Exact Mass552.06
IUPAC Name3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)C3CCNCC3)c2)c1Cl
InChIInChI=1S/C19H19ClN2O6S.C2HF3O2/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)11-2-1-3-12(8-11)22-18(25)10-4-6-21-7-5-10;3-2(4,5)1(6)7/h1-3,8,10,21H,4-7,9H2,(H,22,25)(H,23,24)(H,26,27);(H,6,7)
InChIKeyGIGWRBPDYMCNNZ-UHFFFAOYSA-N
XLogP3.80
TPSA162.26 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.91
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68833692) is 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COc1c(C(=O)O)sc(-c2cccc(NC(=O)C3CCNCC3)c2)c1Cl.
What is the InChIKey of 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GIGWRBPDYMCNNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O6S.C2HF3O2/c20-14-15(28-9-13(23)24)17(19(26)27)29-16(14)11-2-1-3-12(8-11)22-18(25)10-4-6-21-7-5-10;3-2(4,5)1(6)7/h1-3,8,10,21H,4-7,9H2,(H,22,25)(H,23,24)(H,26,27);(H,6,7).
What are the key properties of 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid?
3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 552.91 g/mol, XLogP of 3.80, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethoxy)-4-chloro-5-[3-(piperidine-4-carbonylamino)phenyl]thiophene-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68833692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).