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

C20H22F3N5 — CID 146397759

IUPAC5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN([C@@H](CF)c2ccccc2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C20H22F3N5/c1-13-7-8-27(18(10-21)14-5-3-2-4-6-14)11-15(13)17-9-16(19(22)23)26-20-24-12-25-28(17)20/h2-6,9,12-13,15,18-19H,7-8,10-11H2,1H3/t13-,15-,18+/m1/s1
InChIKeyZHVKYUKUPMJTKU-SIIHOXLZSA-N
MW389.43 g/mol
LogP4.20
Rot. Bonds5

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

5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 146397759) has the molecular formula C20H22F3N5 and a molecular weight of 389.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID146397759
Molecular FormulaC20H22F3N5
Molecular Weight389.43 g/mol
Exact Mass389.18
IUPAC Name5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESC[C@@H]1CCN([C@@H](CF)c2ccccc2)C[C@H]1c1cc(C(F)F)nc2ncnn12
InChIInChI=1S/C20H22F3N5/c1-13-7-8-27(18(10-21)14-5-3-2-4-6-14)11-15(13)17-9-16(19(22)23)26-20-24-12-25-28(17)20/h2-6,9,12-13,15,18-19H,7-8,10-11H2,1H3/t13-,15-,18+/m1/s1
InChIKeyZHVKYUKUPMJTKU-SIIHOXLZSA-N
XLogP4.20
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

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
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-[(3R,4S)-4-methyl-1-(oxan-4-ylmethyl)piperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 146397685
5-(difluoromethyl)-7-[(3S,4R)-1-(5-fluoro-2-pyridinyl)-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 142341231
[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
(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
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(5-methoxy-2-pyridinyl)methanone
CID 139482173
2-[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-N,N-dipropylpyridin-4-amine
CID 147383728
(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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 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) is 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is C[C@@H]1CCN([C@@H](CF)c2ccccc2)C[C@H]1c1cc(C(F)F)nc2ncnn12.
What is the InChIKey of 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ZHVKYUKUPMJTKU-SIIHOXLZSA-N. The full InChI is InChI=1S/C20H22F3N5/c1-13-7-8-27(18(10-21)14-5-3-2-4-6-14)11-15(13)17-9-16(19(22)23)26-20-24-12-25-28(17)20/h2-6,9,12-13,15,18-19H,7-8,10-11H2,1H3/t13-,15-,18+/m1/s1.
What are the key properties of 5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-(difluoromethyl)-7-[(3S,4R)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 389.43 g/mol, XLogP of 4.20, 5 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)-1-[(1R)-2-fluoro-1-phenylethyl]-4-methylpiperidin-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 146397759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).