1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one

C27H36F3N5O2 — CID 67152859

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one
SMILESCOc1ccc2c(c1)N(CCCCN1CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC1)C(=O)CC2
InChIInChI=1S/C27H36F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-15-13-33(14-16-34)11-5-6-12-35-21-17-20(37-4)9-7-19(21)8-10-24(35)36/h7,9,17-18H,5-6,8,10-16H2,1-4H3
InChIKeyVDOWYZPCXAWOIZ-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.68
Rot. Bonds7

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one (PubChem CID 67152859) has the molecular formula C27H36F3N5O2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one
PubChem CID67152859
Molecular FormulaC27H36F3N5O2
Molecular Weight519.61 g/mol
Exact Mass519.28
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one
SMILESCOc1ccc2c(c1)N(CCCCN1CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC1)C(=O)CC2
InChIInChI=1S/C27H36F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-15-13-33(14-16-34)11-5-6-12-35-21-17-20(37-4)9-7-19(21)8-10-24(35)36/h7,9,17-18H,5-6,8,10-16H2,1-4H3
InChIKeyVDOWYZPCXAWOIZ-UHFFFAOYSA-N
XLogP4.68
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.68
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-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one (CID 67152859) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one is COc1ccc2c(c1)N(CCCCN1CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC1)C(=O)CC2.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one?
The InChIKey is VDOWYZPCXAWOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O2/c1-26(2,3)25-31-22(27(28,29)30)18-23(32-25)34-15-13-33(14-16-34)11-5-6-12-35-21-17-20(37-4)9-7-19(21)8-10-24(35)36/h7,9,17-18H,5-6,8,10-16H2,1-4H3.
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one has a molecular weight of 519.61 g/mol, XLogP of 4.68, 7 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-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-7-methoxy-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 67152859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).