[4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine

C17H17F5N4O — CID 118958612

IUPAC[4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine
SMILESNCC1(F)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H17F5N4O/c18-11-2-1-3-12(8-11)27-14-9-13(17(20,21)22)24-15(25-14)26-6-4-16(19,10-23)5-7-26/h1-3,8-9H,4-7,10,23H2
InChIKeyIVAWEHPZJGWCPZ-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.69
Rot. Bonds4

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

[4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine (PubChem CID 118958612) has the molecular formula C17H17F5N4O and a molecular weight of 388.34 g/mol. Its IUPAC name is [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine.

Molecular Properties

Compound Name[4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine
PubChem CID118958612
Molecular FormulaC17H17F5N4O
Molecular Weight388.34 g/mol
Exact Mass388.13
IUPAC Name[4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine
SMILESNCC1(F)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1
InChIInChI=1S/C17H17F5N4O/c18-11-2-1-3-12(8-11)27-14-9-13(17(20,21)22)24-15(25-14)26-6-4-16(19,10-23)5-7-26/h1-3,8-9H,4-7,10,23H2
InChIKeyIVAWEHPZJGWCPZ-UHFFFAOYSA-N
XLogP3.69
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine?
The IUPAC name of [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine (CID 118958612) is [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine.
What is the SMILES notation for [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine?
The canonical SMILES for [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine is NCC1(F)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)CC1.
What is the InChIKey of [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine?
The InChIKey is IVAWEHPZJGWCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N4O/c18-11-2-1-3-12(8-11)27-14-9-13(17(20,21)22)24-15(25-14)26-6-4-16(19,10-23)5-7-26/h1-3,8-9H,4-7,10,23H2.
What are the key properties of [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine?
[4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine has a molecular weight of 388.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]methanamine is sourced from PubChem (CID 118958612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).