4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C23H20F9N7O4S — CID 87381273

IUPAC4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1cc(COc2nsnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F6N7O2S.C2HF3O2/c22-20(23,24)13-8-14(21(25,26)27)10-15(9-13)30-19(35)34-5-3-33(4-6-34)17-18(32-37-31-17)36-11-12-1-2-29-16(28)7-12;3-2(4,5)1(6)7/h1-2,7-10H,3-6,11H2,(H2,28,29)(H,30,35);(H,6,7)
InChIKeyTXWSAINYTANTOI-UHFFFAOYSA-N
MW661.51 g/mol
LogP5.12
Rot. Bonds5

About 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87381273) has the molecular formula C23H20F9N7O4S and a molecular weight of 661.51 g/mol. Its IUPAC name is 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87381273
Molecular FormulaC23H20F9N7O4S
Molecular Weight661.51 g/mol
Exact Mass661.12
IUPAC Name4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1cc(COc2nsnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F6N7O2S.C2HF3O2/c22-20(23,24)13-8-14(21(25,26)27)10-15(9-13)30-19(35)34-5-3-33(4-6-34)17-18(32-37-31-17)36-11-12-1-2-29-16(28)7-12;3-2(4,5)1(6)7/h1-2,7-10H,3-6,11H2,(H2,28,29)(H,30,35);(H,6,7)
InChIKeyTXWSAINYTANTOI-UHFFFAOYSA-N
XLogP5.12
TPSA146.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.51
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[4-[(2-acetamido-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 10371177
4-[4-[(2-aminopyrimidin-4-yl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3-ethyl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013787
N-[3,5-bis(trifluoromethyl)phenyl]-4-[3-(pyridin-4-ylmethoxy)pyrazin-2-yl]piperazine-1-carboxamide
CID 11756624
(2S)-N-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
CID 59013881
N-[3,5-bis(trifluoromethyl)phenyl]-1-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperidine-4-carboxamide
CID 59013751
N-[3,5-bis(trifluoromethyl)phenyl]-4-(4-chloro-1,2,5-thiadiazol-3-yl)piperazine-1-carboxamide
CID 59013796
N-[3,5-bis(trifluoromethyl)phenyl]-4-[4-(1H-indol-5-yloxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxamide
CID 59013885
4-[[4-[4-[(2E,4E,6E)-1,1,1-trifluoro-2-methyl-6-(trifluoromethyl)octa-2,4,6-trien-4-yl]sulfonylpiperazin-1-yl]-1,2,5-thiadiazol-3-yl]oxymethyl]pyridin-2-amine
CID 142944038
4-[4-(pyridin-4-ylmethoxy)-1,2,5-thiadiazol-3-yl]piperazine-1-carboxylic acid
CID 69493078
4-[3-[(2-aminopyrimidin-4-yl)methoxy]-6-chloro-2-pyridinyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 59013781
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-pyridin-4-ylpyrazin-2-yl)piperazine-1-carboxamide
CID 88901819
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-piperidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 122344066

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 87381273) is 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is Nc1cc(COc2nsnc2N2CCN(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)ccn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is TXWSAINYTANTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N7O2S.C2HF3O2/c22-20(23,24)13-8-14(21(25,26)27)10-15(9-13)30-19(35)34-5-3-33(4-6-34)17-18(32-37-31-17)36-11-12-1-2-29-16(28)7-12;3-2(4,5)1(6)7/h1-2,7-10H,3-6,11H2,(H2,28,29)(H,30,35);(H,6,7).
What are the key properties of 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 661.51 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-amino-4-pyridinyl)methoxy]-1,2,5-thiadiazol-3-yl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87381273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).