1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone

C21H23F2N5O2 — CID 95854955

IUPAC1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1
InChIInChI=1S/C21H23F2N5O2/c1-2-30-16-7-5-14(6-8-16)10-19(29)27-9-3-4-15(12-27)17-11-18(20(22)23)28-21(26-17)24-13-25-28/h5-8,11,13,15,20H,2-4,9-10,12H2,1H3/t15-/m1/s1
InChIKeyFXXOJBCQFQTKSC-OAHLLOKOSA-N
MW415.44 g/mol
LogP3.41
Rot. Bonds6

About 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone

1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone (PubChem CID 95854955) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
PubChem CID95854955
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
SMILESCCOc1ccc(CC(=O)N2CCC[C@@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1
InChIInChI=1S/C21H23F2N5O2/c1-2-30-16-7-5-14(6-8-16)10-19(29)27-9-3-4-15(12-27)17-11-18(20(22)23)28-21(26-17)24-13-25-28/h5-8,11,13,15,20H,2-4,9-10,12H2,1H3/t15-/m1/s1
InChIKeyFXXOJBCQFQTKSC-OAHLLOKOSA-N
XLogP3.41
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 95854951
1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95854952
7-(difluoromethyl)-5-[(3S)-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92580343
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110235256
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 110235313
2-[3-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119070560
1-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 110235317
2-(4-ethoxyphenyl)-1-[(3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 94021780
5-[1-(cyclohexylmethyl)piperidin-3-yl]-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110235268
5-[1-[(4-ethoxyphenyl)methyl]piperidin-3-yl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 110245256
1-[4-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-propan-2-ylphenoxy)ethanone
CID 46955954
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-methoxy-1H-indol-2-yl)methanone
CID 110235252

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The IUPAC name of 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone (CID 95854955) is 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The canonical SMILES for 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone is CCOc1ccc(CC(=O)N2CCC[C@@H](c3cc(C(F)F)n4ncnc4n3)C2)cc1.
What is the InChIKey of 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
The InChIKey is FXXOJBCQFQTKSC-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-2-30-16-7-5-14(6-8-16)10-19(29)27-9-3-4-15(12-27)17-11-18(20(22)23)28-21(26-17)24-13-25-28/h5-8,11,13,15,20H,2-4,9-10,12H2,1H3/t15-/m1/s1.
What are the key properties of 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone?
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone has a molecular weight of 415.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone is sourced from PubChem (CID 95854955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).