1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol

C21H18F3N3O — CID 118307557

IUPAC1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol
SMILESOC1(c2ccc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cc2)CCC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)18-9-12-25-19(27-18)26-17-4-1-3-15(13-17)14-5-7-16(8-6-14)20(28)10-2-11-20/h1,3-9,12-13,28H,2,10-11H2,(H,25,26,27)
InChIKeySMCHVEBYBPKTCW-UHFFFAOYSA-N
MW385.39 g/mol
LogP5.28
Rot. Bonds4

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

1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol (PubChem CID 118307557) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol
PubChem CID118307557
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol
SMILESOC1(c2ccc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cc2)CCC1
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)18-9-12-25-19(27-18)26-17-4-1-3-15(13-17)14-5-7-16(8-6-14)20(28)10-2-11-20/h1,3-9,12-13,28H,2,10-11H2,(H,25,26,27)
InChIKeySMCHVEBYBPKTCW-UHFFFAOYSA-N
XLogP5.28
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.39
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol?
The IUPAC name of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol (CID 118307557) is 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol.
What is the SMILES notation for 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol?
The canonical SMILES for 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol is OC1(c2ccc(-c3cccc(Nc4nccc(C(F)(F)F)n4)c3)cc2)CCC1.
What is the InChIKey of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol?
The InChIKey is SMCHVEBYBPKTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)18-9-12-25-19(27-18)26-17-4-1-3-15(13-17)14-5-7-16(8-6-14)20(28)10-2-11-20/h1,3-9,12-13,28H,2,10-11H2,(H,25,26,27).
What are the key properties of 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol?
1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol has a molecular weight of 385.39 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]phenyl]cyclobutan-1-ol is sourced from PubChem (CID 118307557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).