1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

C25H29F3N2O2 — CID 10252988

IUPAC1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCN(C)Cc1cccc(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O2/c1-23(2,19-9-7-8-18(14-19)15-29(3)4)16-24(32,25(26,27)28)17-30-13-12-22(31)20-10-5-6-11-21(20)30/h5-14,32H,15-17H2,1-4H3
InChIKeyIZCKBZBGWIIPFK-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.72
Rot. Bonds7

About 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one

1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (PubChem CID 10252988) has the molecular formula C25H29F3N2O2 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.

Molecular Properties

Compound Name1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
PubChem CID10252988
Molecular FormulaC25H29F3N2O2
Molecular Weight446.51 g/mol
Exact Mass446.22
IUPAC Name1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
SMILESCN(C)Cc1cccc(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O2/c1-23(2,19-9-7-8-18(14-19)15-29(3)4)16-24(32,25(26,27)28)17-30-13-12-22(31)20-10-5-6-11-21(20)30/h5-14,32H,15-17H2,1-4H3
InChIKeyIZCKBZBGWIIPFK-UHFFFAOYSA-N
XLogP4.72
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The IUPAC name of 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one (CID 10252988) is 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one.
What is the SMILES notation for 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The canonical SMILES for 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is CN(C)Cc1cccc(C(C)(C)CC(O)(Cn2ccc(=O)c3ccccc32)C(F)(F)F)c1.
What is the InChIKey of 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
The InChIKey is IZCKBZBGWIIPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N2O2/c1-23(2,19-9-7-8-18(14-19)15-29(3)4)16-24(32,25(26,27)28)17-30-13-12-22(31)20-10-5-6-11-21(20)30/h5-14,32H,15-17H2,1-4H3.
What are the key properties of 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one?
1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one has a molecular weight of 446.51 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[(dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one is sourced from PubChem (CID 10252988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).