[4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol

C17H18F4N4O2 — CID 118958436

IUPAC[4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
SMILESNC1(CO)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H18F4N4O2/c18-11-2-1-3-12(8-11)27-14-9-13(17(19,20)21)23-15(24-14)25-6-4-16(22,10-26)5-7-25/h1-3,8-9,26H,4-7,10,22H2
InChIKeyBCRZQRWBBUDVMW-UHFFFAOYSA-N
MW386.35 g/mol
LogP2.72
Rot. Bonds4

About [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol

[4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol (PubChem CID 118958436) has the molecular formula C17H18F4N4O2 and a molecular weight of 386.35 g/mol. Its IUPAC name is [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
PubChem CID118958436
Molecular FormulaC17H18F4N4O2
Molecular Weight386.35 g/mol
Exact Mass386.14
IUPAC Name[4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol
SMILESNC1(CO)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H18F4N4O2/c18-11-2-1-3-12(8-11)27-14-9-13(17(19,20)21)23-15(24-14)25-6-4-16(22,10-26)5-7-25/h1-3,8-9,26H,4-7,10,22H2
InChIKeyBCRZQRWBBUDVMW-UHFFFAOYSA-N
XLogP2.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol?
The IUPAC name of [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol (CID 118958436) is [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol?
The canonical SMILES for [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol is NC1(CO)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol?
The InChIKey is BCRZQRWBBUDVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4O2/c18-11-2-1-3-12(8-11)27-14-9-13(17(19,20)21)23-15(24-14)25-6-4-16(22,10-26)5-7-25/h1-3,8-9,26H,4-7,10,22H2.
What are the key properties of [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol?
[4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol has a molecular weight of 386.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 118958436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).