[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

C18H22F3N7O — CID 90600573

IUPAC[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H22F3N7O/c19-18(20,21)14-3-7-27(8-4-14)17(29)13-1-5-26(6-2-13)15-9-16(24-11-23-15)28-12-22-10-25-28/h9-14H,1-8H2
InChIKeyFZRWUWNUVBMYQU-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.07
Rot. Bonds3

About [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone

[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 90600573) has the molecular formula C18H22F3N7O and a molecular weight of 409.42 g/mol. Its IUPAC name is [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID90600573
Molecular FormulaC18H22F3N7O
Molecular Weight409.42 g/mol
Exact Mass409.18
IUPAC Name[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C18H22F3N7O/c19-18(20,21)14-3-7-27(8-4-14)17(29)13-1-5-26(6-2-13)15-9-16(24-11-23-15)28-12-22-10-25-28/h9-14H,1-8H2
InChIKeyFZRWUWNUVBMYQU-UHFFFAOYSA-N
XLogP2.07
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 90600573) is [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is FZRWUWNUVBMYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N7O/c19-18(20,21)14-3-7-27(8-4-14)17(29)13-1-5-26(6-2-13)15-9-16(24-11-23-15)28-12-22-10-25-28/h9-14H,1-8H2.
What are the key properties of [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone?
[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 409.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90600573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).