5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C17H24F3N3O2 — CID 136535732

IUPAC5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCC(C(F)(F)F)C(C)(C)C2)c(=O)[nH]1
InChIInChI=1S/C17H24F3N3O2/c1-10-12(15(25)22-11(2)21-10)5-6-14(24)23-8-7-13(17(18,19)20)16(3,4)9-23/h13H,5-9H2,1-4H3,(H,21,22,25)
InChIKeyYCILPYSKEBQGKR-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.76
Rot. Bonds3

About 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136535732) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136535732
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCC(C(F)(F)F)C(C)(C)C2)c(=O)[nH]1
InChIInChI=1S/C17H24F3N3O2/c1-10-12(15(25)22-11(2)21-10)5-6-14(24)23-8-7-13(17(18,19)20)16(3,4)9-23/h13H,5-9H2,1-4H3,(H,21,22,25)
InChIKeyYCILPYSKEBQGKR-UHFFFAOYSA-N
XLogP2.76
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136535732) is 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCC(C(F)(F)F)C(C)(C)C2)c(=O)[nH]1.
What is the InChIKey of 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is YCILPYSKEBQGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-10-12(15(25)22-11(2)21-10)5-6-14(24)23-8-7-13(17(18,19)20)16(3,4)9-23/h13H,5-9H2,1-4H3,(H,21,22,25).
What are the key properties of 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 359.39 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136535732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).