3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol

C17H16F6N4O — CID 148864199

IUPAC3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESOC1CC(Nc2nc(CCc3cnccc3C(F)(F)F)ncc2C(F)(F)F)C1
InChIInChI=1S/C17H16F6N4O/c18-16(19,20)12-3-4-24-7-9(12)1-2-14-25-8-13(17(21,22)23)15(27-14)26-10-5-11(28)6-10/h3-4,7-8,10-11,28H,1-2,5-6H2,(H,25,26,27)
InChIKeyOZXBTRRWIQKMOA-UHFFFAOYSA-N
MW406.33 g/mol
LogP3.63
Rot. Bonds5

About 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol

3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 148864199) has the molecular formula C17H16F6N4O and a molecular weight of 406.33 g/mol. Its IUPAC name is 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
PubChem CID148864199
Molecular FormulaC17H16F6N4O
Molecular Weight406.33 g/mol
Exact Mass406.12
IUPAC Name3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESOC1CC(Nc2nc(CCc3cnccc3C(F)(F)F)ncc2C(F)(F)F)C1
InChIInChI=1S/C17H16F6N4O/c18-16(19,20)12-3-4-24-7-9(12)1-2-14-25-8-13(17(21,22)23)15(27-14)26-10-5-11(28)6-10/h3-4,7-8,10-11,28H,1-2,5-6H2,(H,25,26,27)
InChIKeyOZXBTRRWIQKMOA-UHFFFAOYSA-N
XLogP3.63
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 148864199) is 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol is OC1CC(Nc2nc(CCc3cnccc3C(F)(F)F)ncc2C(F)(F)F)C1.
What is the InChIKey of 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is OZXBTRRWIQKMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O/c18-16(19,20)12-3-4-24-7-9(12)1-2-14-25-8-13(17(21,22)23)15(27-14)26-10-5-11(28)6-10/h3-4,7-8,10-11,28H,1-2,5-6H2,(H,25,26,27).
What are the key properties of 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 406.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(trifluoromethyl)-2-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 148864199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).