2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid

C21H20F3N5O2S — CID 58706847

IUPAC2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)14-4-7-25-18(11-14)28-17-3-1-2-15(27-17)16-12-26-20(32-16)29-8-5-13(6-9-29)10-19(30)31/h1-4,7,11-13H,5-6,8-10H2,(H,30,31)(H,25,27,28)
InChIKeyKGWXOKARWHSSNH-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.05
Rot. Bonds6

About 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid

2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (PubChem CID 58706847) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
PubChem CID58706847
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC1
InChIInChI=1S/C21H20F3N5O2S/c22-21(23,24)14-4-7-25-18(11-14)28-17-3-1-2-15(27-17)16-12-26-20(32-16)29-8-5-13(6-9-29)10-19(30)31/h1-4,7,11-13H,5-6,8-10H2,(H,30,31)(H,25,27,28)
InChIKeyKGWXOKARWHSSNH-UHFFFAOYSA-N
XLogP5.05
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (CID 58706847) is 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ncc(-c3cccc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CC1.
What is the InChIKey of 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is KGWXOKARWHSSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c22-21(23,24)14-4-7-25-18(11-14)28-17-3-1-2-15(27-17)16-12-26-20(32-16)29-8-5-13(6-9-29)10-19(30)31/h1-4,7,11-13H,5-6,8-10H2,(H,30,31)(H,25,27,28).
What are the key properties of 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 463.49 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58706847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).