1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol

C14H20F2N6O — CID 138030017

IUPAC1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol
SMILESCN(C)CC1(O)CCCN(c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C14H20F2N6O/c1-20(2)7-14(23)4-3-5-21(8-14)11-6-10(12(15)16)19-13-17-9-18-22(11)13/h6,9,12,23H,3-5,7-8H2,1-2H3
InChIKeyWHDUZMJFOSTCFS-UHFFFAOYSA-N
MW326.35 g/mol
LogP0.95
Rot. Bonds4

About 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol

1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol (PubChem CID 138030017) has the molecular formula C14H20F2N6O and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol
PubChem CID138030017
Molecular FormulaC14H20F2N6O
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol
SMILESCN(C)CC1(O)CCCN(c2cc(C(F)F)nc3ncnn23)C1
InChIInChI=1S/C14H20F2N6O/c1-20(2)7-14(23)4-3-5-21(8-14)11-6-10(12(15)16)19-13-17-9-18-22(11)13/h6,9,12,23H,3-5,7-8H2,1-2H3
InChIKeyWHDUZMJFOSTCFS-UHFFFAOYSA-N
XLogP0.95
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The IUPAC name of 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol (CID 138030017) is 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol.
What is the SMILES notation for 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The canonical SMILES for 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol is CN(C)CC1(O)CCCN(c2cc(C(F)F)nc3ncnn23)C1.
What is the InChIKey of 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol?
The InChIKey is WHDUZMJFOSTCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6O/c1-20(2)7-14(23)4-3-5-21(8-14)11-6-10(12(15)16)19-13-17-9-18-22(11)13/h6,9,12,23H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol?
1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol has a molecular weight of 326.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-[(dimethylamino)methyl]piperidin-3-ol is sourced from PubChem (CID 138030017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).