5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C20H20F5N5 — CID 153452872

IUPAC5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN([C@H](c2ccccc2)C(F)(F)F)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C20H20F5N5/c1-12-7-8-29(17(20(23,24)25)13-5-3-2-4-6-13)10-14(12)16-9-15(18(21)22)28-19-26-11-27-30(16)19/h2-6,9,11-12,14,17-18H,7-8,10H2,1H3/t12-,14-,17-/m1/s1
InChIKeyJHCUHUHWGICRKB-SUYBPPKGSA-N
MW425.41 g/mol
LogP4.79
Rot. Bonds4

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

5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 153452872) has the molecular formula C20H20F5N5 and a molecular weight of 425.41 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID153452872
Molecular FormulaC20H20F5N5
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN([C@H](c2ccccc2)C(F)(F)F)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C20H20F5N5/c1-12-7-8-29(17(20(23,24)25)13-5-3-2-4-6-13)10-14(12)16-9-15(18(21)22)28-19-26-11-27-30(16)19/h2-6,9,11-12,14,17-18H,7-8,10H2,1H3/t12-,14-,17-/m1/s1
InChIKeyJHCUHUHWGICRKB-SUYBPPKGSA-N
XLogP4.79
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397759
5-(difluoromethyl)-7-[(3S,4R)-1-[1-(2,6-dimethyl-4-pyridinyl)ethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341137
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 139482035
4-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]quinoline
CID 146369808
5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341231
5-(difluoromethyl)-7-[(3R,4S)-4-methyl-1-(oxan-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397685
(6-amino-2-pyridinyl)-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482712
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 139481957
(4-chloro-3,5-dimethylphenyl)-[(3S)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 142340944
[2-(difluoromethyl)-6-methyl-4-pyridinyl]-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]methanone
CID 139482251
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 139482410
[(4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3-fluoro-6-methyl-2-pyridinyl)methanone
CID 155441328

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 153452872) is 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is C[C@@H]1CCN([C@H](c2ccccc2)C(F)(F)F)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is JHCUHUHWGICRKB-SUYBPPKGSA-N. The full InChI is InChI=1S/C20H20F5N5/c1-12-7-8-29(17(20(23,24)25)13-5-3-2-4-6-13)10-14(12)16-9-15(18(21)22)28-19-26-11-27-30(16)19/h2-6,9,11-12,14,17-18H,7-8,10H2,1H3/t12-,14-,17-/m1/s1.
What are the key properties of 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 425.41 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-7-[(3S,4R)-4-methyl-1-[(1R)-2,2,2-trifluoro-1-phenylethyl]piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 153452872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).