1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one

C21H23F2N5O3 — CID 46955952

IUPAC1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1
InChIInChI=1S/C21H23F2N5O3/c1-13(31-18-6-4-3-5-17(18)30-2)20(29)27-9-7-14(8-10-27)15-11-16(19(22)23)28-21(26-15)24-12-25-28/h3-6,11-14,19H,7-10H2,1-2H3
InChIKeyHDVAYIOSFBBQPX-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.24
Rot. Bonds6

About 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one

1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one (PubChem CID 46955952) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
PubChem CID46955952
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one
SMILESCOc1ccccc1OC(C)C(=O)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1
InChIInChI=1S/C21H23F2N5O3/c1-13(31-18-6-4-3-5-17(18)30-2)20(29)27-9-7-14(8-10-27)15-11-16(19(22)23)28-21(26-15)24-12-25-28/h3-6,11-14,19H,7-10H2,1-2H3
InChIKeyHDVAYIOSFBBQPX-UHFFFAOYSA-N
XLogP3.24
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
The IUPAC name of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one (CID 46955952) is 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one is COc1ccccc1OC(C)C(=O)N1CCC(c2cc(C(F)F)n3ncnc3n2)CC1.
What is the InChIKey of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
The InChIKey is HDVAYIOSFBBQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-13(31-18-6-4-3-5-17(18)30-2)20(29)27-9-7-14(8-10-27)15-11-16(19(22)23)28-21(26-15)24-12-25-28/h3-6,11-14,19H,7-10H2,1-2H3.
What are the key properties of 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one?
1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one has a molecular weight of 431.44 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)propan-1-one is sourced from PubChem (CID 46955952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).