1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one

C25H32F3N5O — CID 11720433

IUPAC1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)c1nc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H32F3N5O/c1-24(2,3)23-29-20(25(26,27)28)17-21(30-23)32-15-13-31(14-16-32)11-6-12-33-19-8-5-4-7-18(19)9-10-22(33)34/h4-5,7-8,17H,6,9-16H2,1-3H3
InChIKeyFGCHYOQNROGAEB-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one

1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one (PubChem CID 11720433) has the molecular formula C25H32F3N5O and a molecular weight of 475.56 g/mol. Its IUPAC name is 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
PubChem CID11720433
Molecular FormulaC25H32F3N5O
Molecular Weight475.56 g/mol
Exact Mass475.26
IUPAC Name1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one
SMILESCC(C)(C)c1nc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H32F3N5O/c1-24(2,3)23-29-20(25(26,27)28)17-21(30-23)32-15-13-31(14-16-32)11-6-12-33-19-8-5-4-7-18(19)9-10-22(33)34/h4-5,7-8,17H,6,9-16H2,1-3H3
InChIKeyFGCHYOQNROGAEB-UHFFFAOYSA-N
XLogP4.28
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one (CID 11720433) is 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one is CC(C)(C)c1nc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one?
The InChIKey is FGCHYOQNROGAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O/c1-24(2,3)23-29-20(25(26,27)28)17-21(30-23)32-15-13-31(14-16-32)11-6-12-33-19-8-5-4-7-18(19)9-10-22(33)34/h4-5,7-8,17H,6,9-16H2,1-3H3.
What are the key properties of 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one?
1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one has a molecular weight of 475.56 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 11720433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).