[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

C19H19F2N7O — CID 136551228

IUPAC[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nccc(N2CCN(C(=O)c3nnn(-c4ccccc4)c3C(F)F)CC2)n1
InChIInChI=1S/C19H19F2N7O/c1-13-22-8-7-15(23-13)26-9-11-27(12-10-26)19(29)16-17(18(20)21)28(25-24-16)14-5-3-2-4-6-14/h2-8,18H,9-12H2,1H3
InChIKeyWEAHDPGSHPTHKE-UHFFFAOYSA-N
MW399.41 g/mol
LogP2.27
Rot. Bonds4

About [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone

[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 136551228) has the molecular formula C19H19F2N7O and a molecular weight of 399.41 g/mol. Its IUPAC name is [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID136551228
Molecular FormulaC19H19F2N7O
Molecular Weight399.41 g/mol
Exact Mass399.16
IUPAC Name[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nccc(N2CCN(C(=O)c3nnn(-c4ccccc4)c3C(F)F)CC2)n1
InChIInChI=1S/C19H19F2N7O/c1-13-22-8-7-15(23-13)26-9-11-27(12-10-26)19(29)16-17(18(20)21)28(25-24-16)14-5-3-2-4-6-14/h2-8,18H,9-12H2,1H3
InChIKeyWEAHDPGSHPTHKE-UHFFFAOYSA-N
XLogP2.27
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

furan-2-yl-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 171130326
(4-hydroxyphenyl)-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 84588350
(1-ethylimidazol-2-yl)-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 136538523
[2-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109367040
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109366887
N-(3-fluoro-2-methylphenyl)-4-(2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 136530919
2-(2-fluorophenoxy)-1-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 75494329
(2-methylquinazolin-4-yl)-(4-phenylpiperazin-1-yl)methanone
CID 110702833
[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53123656
(4,7-dimethyl-[1,2,4]triazolo[5,1-c][1,2,4]triazin-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 66499434
(2-methylpyrimidin-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 96588033
[4-(5-methylpyrazol-1-yl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537558

Frequently Asked Questions

What is the IUPAC name of [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 136551228) is [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nccc(N2CCN(C(=O)c3nnn(-c4ccccc4)c3C(F)F)CC2)n1.
What is the InChIKey of [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is WEAHDPGSHPTHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N7O/c1-13-22-8-7-15(23-13)26-9-11-27(12-10-26)19(29)16-17(18(20)21)28(25-24-16)14-5-3-2-4-6-14/h2-8,18H,9-12H2,1H3.
What are the key properties of [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone?
[5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 399.41 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(difluoromethyl)-1-phenyltriazol-4-yl]-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 136551228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).