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

C20H22F3N5O — CID 110245256

IUPAC5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)cc1
InChIInChI=1S/C20H22F3N5O/c1-2-29-16-7-5-14(6-8-16)11-27-9-3-4-15(12-27)17-10-18(20(21,22)23)28-19(26-17)24-13-25-28/h5-8,10,13,15H,2-4,9,11-12H2,1H3
InChIKeyFGYGIRLHNMVMGO-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.92
Rot. Bonds5

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

5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 110245256) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID110245256
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCCOc1ccc(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)cc1
InChIInChI=1S/C20H22F3N5O/c1-2-29-16-7-5-14(6-8-16)11-27-9-3-4-15(12-27)17-10-18(20(21,22)23)28-19(26-17)24-13-25-28/h5-8,10,13,15H,2-4,9,11-12H2,1H3
InChIKeyFGYGIRLHNMVMGO-UHFFFAOYSA-N
XLogP3.92
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110233954
5-(1-butylpiperidin-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245276
5-[1-[(2-methylpyrazol-3-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245298
5-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245286
5-[1-[(4-methoxyphenyl)methyl]piperidin-3-yl]-2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110220911
7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92580343
[4-[[(3R)-3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methyl]phenyl] acetate
CID 95801736
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 95854955
7-[1-[[4-(1,1-difluoroethyl)phenyl]methyl]piperidin-3-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 160958612
5-ethyl-2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238539
5-ethyl-2-[1-[(2-methylpyrimidin-5-yl)methyl]piperidin-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 110238453
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 133277580

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 110245256) is 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is CCOc1ccc(CN2CCCC(c3cc(C(F)(F)F)n4ncnc4n3)C2)cc1.
What is the InChIKey of 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is FGYGIRLHNMVMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-2-29-16-7-5-14(6-8-16)11-27-9-3-4-15(12-27)17-10-18(20(21,22)23)28-19(26-17)24-13-25-28/h5-8,10,13,15H,2-4,9,11-12H2,1H3.
What are the key properties of 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 405.42 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 110245256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).