1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol

C20H16F6N4O — CID 118092549

IUPAC1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(C(C)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F6N4O/c1-11-5-12(13-7-14(10-27-9-13)18(2,31)20(24,25)26)8-15(6-11)29-17-28-4-3-16(30-17)19(21,22)23/h3-10,31H,1-2H3,(H,28,29,30)
InChIKeyYURSIXKZPQDTOK-UHFFFAOYSA-N
MW442.36 g/mol
LogP5.38
Rot. Bonds4

About 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol

1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol (PubChem CID 118092549) has the molecular formula C20H16F6N4O and a molecular weight of 442.36 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol
PubChem CID118092549
Molecular FormulaC20H16F6N4O
Molecular Weight442.36 g/mol
Exact Mass442.12
IUPAC Name1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(C(C)(O)C(F)(F)F)c2)c1
InChIInChI=1S/C20H16F6N4O/c1-11-5-12(13-7-14(10-27-9-13)18(2,31)20(24,25)26)8-15(6-11)29-17-28-4-3-16(30-17)19(21,22)23/h3-10,31H,1-2H3,(H,28,29,30)
InChIKeyYURSIXKZPQDTOK-UHFFFAOYSA-N
XLogP5.38
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol (CID 118092549) is 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cncc(C(C)(O)C(F)(F)F)c2)c1.
What is the InChIKey of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol?
The InChIKey is YURSIXKZPQDTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O/c1-11-5-12(13-7-14(10-27-9-13)18(2,31)20(24,25)26)8-15(6-11)29-17-28-4-3-16(30-17)19(21,22)23/h3-10,31H,1-2H3,(H,28,29,30).
What are the key properties of 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol?
1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol has a molecular weight of 442.36 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-pyridinyl]propan-2-ol is sourced from PubChem (CID 118092549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).