[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

C21H23F2N5O3 — CID 139482683

IUPAC[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIInChI=1S/C21H23F2N5O3/c1-12-6-7-27(20(29)13-4-5-17(30-2)18(8-13)31-3)10-14(12)16-9-15(19(22)23)26-21-24-11-25-28(16)21/h4-5,8-9,11-12,14,19H,6-7,10H2,1-3H3/t12-,14-/m1/s1
InChIKeyZAFKDTQHXWRSKP-TZMCWYRMSA-N
MW431.44 g/mol
LogP3.34
Rot. Bonds5

About [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone

[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 139482683) has the molecular formula C21H23F2N5O3 and a molecular weight of 431.44 g/mol. Its IUPAC name is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID139482683
Molecular FormulaC21H23F2N5O3
Molecular Weight431.44 g/mol
Exact Mass431.18
IUPAC Name[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIInChI=1S/C21H23F2N5O3/c1-12-6-7-27(20(29)13-4-5-17(30-2)18(8-13)31-3)10-14(12)16-9-15(19(22)23)26-21-24-11-25-28(16)21/h4-5,8-9,11-12,14,19H,6-7,10H2,1-3H3/t12-,14-/m1/s1
InChIKeyZAFKDTQHXWRSKP-TZMCWYRMSA-N
XLogP3.34
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 139482772
CID 139482772
5-(3,4-dimethoxyphenyl)-2-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-ylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 4431057
3,4-dimethoxy-N-(3-{[1,2,4]triazolo[4,3-b]pyridazin-6-yl}phenyl)benzamide
CID 7217791
[4-[2-Amino-6-[(4-methoxyphenyl)methyl]pyrimidin-4-yl]-1-piperidyl]-(1,3-benzodioxol-5-yl)methanone
CID 10173681
(4-Methoxy-3-methylphenyl)-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118470919
[3,3-Difluoro-5-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]-(4-methoxy-3-methylphenyl)methanone
CID 118471355
2,3-Dihydro-1-benzofuran-6-yl-[3-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperidin-1-yl]methanone
CID 118471706
CFTR activator 1
CID 163264127
N-{[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-B]pyridazin-3-YL]methyl}-3,4-dimethoxybenzamide
CID 91893465
1-(5-Propyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-piperidine-3-carboxylic acid (benzo[1,3]dioxol-5-ylmethyl)-amide
CID 653680
5-(3,4-Dimethoxyphenyl)-2-(1-piperidinylcarbonyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 1370112
1-[3-(3,4-dimethoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dipropylpiperidine-4-carboxamide
CID 5309516

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 139482683) is [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CC[C@@H](C)[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc1OC.
What is the InChIKey of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is ZAFKDTQHXWRSKP-TZMCWYRMSA-N. The full InChI is InChI=1S/C21H23F2N5O3/c1-12-6-7-27(20(29)13-4-5-17(30-2)18(8-13)31-3)10-14(12)16-9-15(19(22)23)26-21-24-11-25-28(16)21/h4-5,8-9,11-12,14,19H,6-7,10H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone?
[(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 431.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-4-methylpiperidin-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 139482683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).