1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one

C25H36F3N5O — CID 67244160

IUPAC1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCCCc1cc(N2CCN(CCCCn3cccc(C(F)(F)F)c3=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C25H36F3N5O/c1-5-9-19-18-21(30-23(29-19)24(2,3)4)32-16-14-31(15-17-32)11-6-7-12-33-13-8-10-20(22(33)34)25(26,27)28/h8,10,13,18H,5-7,9,11-12,14-17H2,1-4H3
InChIKeyFEAAKUTVQOIJGT-UHFFFAOYSA-N
MW479.59 g/mol
LogP4.51
Rot. Bonds8

About 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one

1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one (PubChem CID 67244160) has the molecular formula C25H36F3N5O and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one
PubChem CID67244160
Molecular FormulaC25H36F3N5O
Molecular Weight479.59 g/mol
Exact Mass479.29
IUPAC Name1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one
SMILESCCCc1cc(N2CCN(CCCCn3cccc(C(F)(F)F)c3=O)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C25H36F3N5O/c1-5-9-19-18-21(30-23(29-19)24(2,3)4)32-16-14-31(15-17-32)11-6-7-12-33-13-8-10-20(22(33)34)25(26,27)28/h8,10,13,18H,5-7,9,11-12,14-17H2,1-4H3
InChIKeyFEAAKUTVQOIJGT-UHFFFAOYSA-N
XLogP4.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one (CID 67244160) is 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one is CCCc1cc(N2CCN(CCCCn3cccc(C(F)(F)F)c3=O)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one?
The InChIKey is FEAAKUTVQOIJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N5O/c1-5-9-19-18-21(30-23(29-19)24(2,3)4)32-16-14-31(15-17-32)11-6-7-12-33-13-8-10-20(22(33)34)25(26,27)28/h8,10,13,18H,5-7,9,11-12,14-17H2,1-4H3.
What are the key properties of 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one?
1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one has a molecular weight of 479.59 g/mol, XLogP of 4.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-3-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 67244160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).