3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C16H16F4N4O2 — CID 118958401

IUPAC3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESNCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H16F4N4O2/c17-10-2-1-3-11(6-10)26-13-7-12(16(18,19)20)22-14(23-13)24-5-4-15(25,8-21)9-24/h1-3,6-7,25H,4-5,8-9,21H2
InChIKeyWYASFUKPHAHHLE-UHFFFAOYSA-N
MW372.32 g/mol
LogP2.33
Rot. Bonds4

About 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 118958401) has the molecular formula C16H16F4N4O2 and a molecular weight of 372.32 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID118958401
Molecular FormulaC16H16F4N4O2
Molecular Weight372.32 g/mol
Exact Mass372.12
IUPAC Name3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESNCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C16H16F4N4O2/c17-10-2-1-3-11(6-10)26-13-7-12(16(18,19)20)22-14(23-13)24-5-4-15(25,8-21)9-24/h1-3,6-7,25H,4-5,8-9,21H2
InChIKeyWYASFUKPHAHHLE-UHFFFAOYSA-N
XLogP2.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 118958401) is 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is NCC1(O)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is WYASFUKPHAHHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O2/c17-10-2-1-3-11(6-10)26-13-7-12(16(18,19)20)22-14(23-13)24-5-4-15(25,8-21)9-24/h1-3,6-7,25H,4-5,8-9,21H2.
What are the key properties of 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 372.32 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118958401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).