1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol

C13H13F6N5O — CID 47034311

IUPAC1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol
SMILESCn1ccnc1C(O)(CCNc1nccc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C13H13F6N5O/c1-24-7-6-20-9(24)11(25,13(17,18)19)3-5-22-10-21-4-2-8(23-10)12(14,15)16/h2,4,6-7,25H,3,5H2,1H3,(H,21,22,23)
InChIKeyKWHMYAPPOLCLJQ-UHFFFAOYSA-N
MW369.27 g/mol
LogP2.48
Rot. Bonds5

About 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol (PubChem CID 47034311) has the molecular formula C13H13F6N5O and a molecular weight of 369.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol
PubChem CID47034311
Molecular FormulaC13H13F6N5O
Molecular Weight369.27 g/mol
Exact Mass369.10
IUPAC Name1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol
SMILESCn1ccnc1C(O)(CCNc1nccc(C(F)(F)F)n1)C(F)(F)F
InChIInChI=1S/C13H13F6N5O/c1-24-7-6-20-9(24)11(25,13(17,18)19)3-5-22-10-21-4-2-8(23-10)12(14,15)16/h2,4,6-7,25H,3,5H2,1H3,(H,21,22,23)
InChIKeyKWHMYAPPOLCLJQ-UHFFFAOYSA-N
XLogP2.48
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol (CID 47034311) is 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol is Cn1ccnc1C(O)(CCNc1nccc(C(F)(F)F)n1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol?
The InChIKey is KWHMYAPPOLCLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6N5O/c1-24-7-6-20-9(24)11(25,13(17,18)19)3-5-22-10-21-4-2-8(23-10)12(14,15)16/h2,4,6-7,25H,3,5H2,1H3,(H,21,22,23).
What are the key properties of 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol?
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol has a molecular weight of 369.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butan-2-ol is sourced from PubChem (CID 47034311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).