4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

C16H23F3N4O2 — CID 56889715

IUPAC4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
SMILESOCC1(O)CCCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2
InChIKeyGBZYJJQOZBCMMW-UHFFFAOYSA-N
MW360.38 g/mol
LogP1.81
Rot. Bonds3

About 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol

4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol (PubChem CID 56889715) has the molecular formula C16H23F3N4O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol.

Molecular Properties

Compound Name4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
PubChem CID56889715
Molecular FormulaC16H23F3N4O2
Molecular Weight360.38 g/mol
Exact Mass360.18
IUPAC Name4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol
SMILESOCC1(O)CCCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2
InChIKeyGBZYJJQOZBCMMW-UHFFFAOYSA-N
XLogP1.81
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The IUPAC name of 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol (CID 56889715) is 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol.
What is the SMILES notation for 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The canonical SMILES for 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol is OCC1(O)CCCN(c2cc(C(F)(F)F)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
The InChIKey is GBZYJJQOZBCMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4O2/c17-16(18,19)12-10-13(21-14(20-12)23-6-1-2-7-23)22-8-3-4-15(25,11-24)5-9-22/h10,24-25H,1-9,11H2.
What are the key properties of 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol?
4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol has a molecular weight of 360.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]azepan-4-ol is sourced from PubChem (CID 56889715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).