1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C21H23F2N5O2 — CID 95854952

IUPAC1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C21H23F2N5O2/c1-30-18-7-3-2-5-14(18)8-9-19(29)27-10-4-6-15(12-27)16-11-17(20(22)23)28-21(26-16)24-13-25-28/h2-3,5,7,11,13,15,20H,4,6,8-10,12H2,1H3/t15-/m0/s1
InChIKeyDNQUCKOHBGRWBO-HNNXBMFYSA-N
MW415.44 g/mol
LogP3.41
Rot. Bonds6

About 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 95854952) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID95854952
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1
InChIInChI=1S/C21H23F2N5O2/c1-30-18-7-3-2-5-14(18)8-9-19(29)27-10-4-6-15(12-27)16-11-17(20(22)23)28-21(26-16)24-13-25-28/h2-3,5,7,11,13,15,20H,4,6,8-10,12H2,1H3/t15-/m0/s1
InChIKeyDNQUCKOHBGRWBO-HNNXBMFYSA-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-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one with MolForge

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Related Compounds

7-(difluoromethyl)-5-[(3S)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 92601814
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-[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-methoxyphenoxy)butan-1-one
CID 110235313
1-[(3R)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 95854955
[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
[3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110235256
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
2-[3-[(3S)-1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126452910
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
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
2-[1-[3-(2-methoxyphenyl)propanoyl]piperidin-3-yl]quinoline-3-carboxamide
CID 110238113
3-(2-methoxyphenyl)-1-[(3R)-3-[6-(pyrazin-2-ylamino)-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 124963042

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 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) is 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CCC[C@H](c2cc(C(F)F)n3ncnc3n2)C1.
What is the InChIKey of 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is DNQUCKOHBGRWBO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c1-30-18-7-3-2-5-14(18)8-9-19(29)27-10-4-6-15(12-27)16-11-17(20(22)23)28-21(26-16)24-13-25-28/h2-3,5,7,11,13,15,20H,4,6,8-10,12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one 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-[(3S)-3-[7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 95854952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).