5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C20H23F2N5O2 — CID 162642831

IUPAC5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIInChI=1S/C20H23F2N5O2/c1-28-17-6-5-13(8-18(17)29-2)10-26-7-3-4-14(11-26)16-9-15(19(21)22)25-20-23-12-24-27(16)20/h5-6,8-9,12,14,19H,3-4,7,10-11H2,1-2H3
InChIKeySFLONIYJGKAXRQ-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.46
Rot. Bonds6

About 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 162642831) has the molecular formula C20H23F2N5O2 and a molecular weight of 403.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID162642831
Molecular FormulaC20H23F2N5O2
Molecular Weight403.43 g/mol
Exact Mass403.18
IUPAC Name5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1ccc(CN2CCCC(c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIInChI=1S/C20H23F2N5O2/c1-28-17-6-5-13(8-18(17)29-2)10-26-7-3-4-14(11-26)16-9-15(19(21)22)25-20-23-12-24-27(16)20/h5-6,8-9,12,14,19H,3-4,7,10-11H2,1-2H3
InChIKeySFLONIYJGKAXRQ-UHFFFAOYSA-N
XLogP3.46
TPSA64.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 162642831) is 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is COc1ccc(CN2CCCC(c3cc(C(F)F)nc4ncnn34)C2)cc1OC.
What is the InChIKey of 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is SFLONIYJGKAXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5O2/c1-28-17-6-5-13(8-18(17)29-2)10-26-7-3-4-14(11-26)16-9-15(19(21)22)25-20-23-12-24-27(16)20/h5-6,8-9,12,14,19H,3-4,7,10-11H2,1-2H3.
What are the key properties of 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 403.43 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 162642831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).