1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol

C22H21F3N4O2 — CID 11618844

IUPAC1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)31-18-8-6-16(7-9-18)26-20-14-19(15-4-2-1-3-5-15)27-21(28-20)29-12-10-17(30)11-13-29/h1-9,14,17,30H,10-13H2,(H,26,27,28)
InChIKeyKKXYNKPVZAZMBV-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.75
Rot. Bonds5

About 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol

1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol (PubChem CID 11618844) has the molecular formula C22H21F3N4O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol
PubChem CID11618844
Molecular FormulaC22H21F3N4O2
Molecular Weight430.43 g/mol
Exact Mass430.16
IUPAC Name1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol
SMILESOC1CCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)cc(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H21F3N4O2/c23-22(24,25)31-18-8-6-16(7-9-18)26-20-14-19(15-4-2-1-3-5-15)27-21(28-20)29-12-10-17(30)11-13-29/h1-9,14,17,30H,10-13H2,(H,26,27,28)
InChIKeyKKXYNKPVZAZMBV-UHFFFAOYSA-N
XLogP4.75
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol?
The IUPAC name of 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol (CID 11618844) is 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol.
What is the SMILES notation for 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol?
The canonical SMILES for 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol is OC1CCN(c2nc(Nc3ccc(OC(F)(F)F)cc3)cc(-c3ccccc3)n2)CC1.
What is the InChIKey of 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol?
The InChIKey is KKXYNKPVZAZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O2/c23-22(24,25)31-18-8-6-16(7-9-18)26-20-14-19(15-4-2-1-3-5-15)27-21(28-20)29-12-10-17(30)11-13-29/h1-9,14,17,30H,10-13H2,(H,26,27,28).
What are the key properties of 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol?
1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol has a molecular weight of 430.43 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-phenyl-6-[4-(trifluoromethoxy)anilino]pyrimidin-2-yl]piperidin-4-ol is sourced from PubChem (CID 11618844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).