1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone

C12H9ClF3N3O2S — CID 126513474

IUPAC1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C12H9ClF3N3O2S/c1-5(20)11-18-4-8(22-11)10(21)19-9-2-6(12(14,15)16)7(13)3-17-9/h2-4,10,21H,1H3,(H,17,19)
InChIKeyAIXTWEFLPWXICA-UHFFFAOYSA-N
MW351.74 g/mol
LogP3.52
Rot. Bonds4

About 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone

1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone (PubChem CID 126513474) has the molecular formula C12H9ClF3N3O2S and a molecular weight of 351.74 g/mol. Its IUPAC name is 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
PubChem CID126513474
Molecular FormulaC12H9ClF3N3O2S
Molecular Weight351.74 g/mol
Exact Mass351.01
IUPAC Name1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone
SMILESCC(=O)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
InChIInChI=1S/C12H9ClF3N3O2S/c1-5(20)11-18-4-8(22-11)10(21)19-9-2-6(12(14,15)16)7(13)3-17-9/h2-4,10,21H,1H3,(H,17,19)
InChIKeyAIXTWEFLPWXICA-UHFFFAOYSA-N
XLogP3.52
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone (CID 126513474) is 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone is CC(=O)c1ncc(C(O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.
What is the InChIKey of 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?
The InChIKey is AIXTWEFLPWXICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2S/c1-5(20)11-18-4-8(22-11)10(21)19-9-2-6(12(14,15)16)7(13)3-17-9/h2-4,10,21H,1H3,(H,17,19).
What are the key properties of 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone?
1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone has a molecular weight of 351.74 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[[5-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]-hydroxymethyl]-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 126513474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).