2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide

C26H25F3N2O2 — CID 22330900

IUPAC2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H25F3N2O2/c1-15-21(24(33)31-18-11-7-10-17(12-18)26(27,28)29)22(16-8-5-4-6-9-16)23-19(30-15)13-25(2,3)14-20(23)32/h4-12,22,30H,13-14H2,1-3H3,(H,31,33)
InChIKeyXGGZRQOVSHCSQY-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.95
Rot. Bonds3

About 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide

2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 22330900) has the molecular formula C26H25F3N2O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID22330900
Molecular FormulaC26H25F3N2O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC Name2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C26H25F3N2O2/c1-15-21(24(33)31-18-11-7-10-17(12-18)26(27,28)29)22(16-8-5-4-6-9-16)23-19(30-15)13-25(2,3)14-20(23)32/h4-12,22,30H,13-14H2,1-3H3,(H,31,33)
InChIKeyXGGZRQOVSHCSQY-UHFFFAOYSA-N
XLogP5.95
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 22330900) is 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is XGGZRQOVSHCSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O2/c1-15-21(24(33)31-18-11-7-10-17(12-18)26(27,28)29)22(16-8-5-4-6-9-16)23-19(30-15)13-25(2,3)14-20(23)32/h4-12,22,30H,13-14H2,1-3H3,(H,31,33).
What are the key properties of 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide?
2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 5.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-oxo-4-phenyl-N-[3-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 22330900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).