3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one

C27H28F3NO — CID 143832906

IUPAC3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one
SMILESCC(CC(=O)[C@@H]1CCc2nc(C(C)(C)C(F)(F)F)ccc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C27H28F3NO/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(32)22-10-12-23-21(16-22)11-13-25(31-23)26(2,3)27(28,29)30/h4-9,11,13,15,17,22H,10,12,14,16H2,1-3H3/t17?,22-/m1/s1
InChIKeyOSXKFPLBJXAOOO-IVAFLUGOSA-N
MW439.52 g/mol
LogP6.94
Rot. Bonds5

About 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one

3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one (PubChem CID 143832906) has the molecular formula C27H28F3NO and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one.

Molecular Properties

Compound Name3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one
PubChem CID143832906
Molecular FormulaC27H28F3NO
Molecular Weight439.52 g/mol
Exact Mass439.21
IUPAC Name3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one
SMILESCC(CC(=O)[C@@H]1CCc2nc(C(C)(C)C(F)(F)F)ccc2C1)c1ccc2ccccc2c1
InChIInChI=1S/C27H28F3NO/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(32)22-10-12-23-21(16-22)11-13-25(31-23)26(2,3)27(28,29)30/h4-9,11,13,15,17,22H,10,12,14,16H2,1-3H3/t17?,22-/m1/s1
InChIKeyOSXKFPLBJXAOOO-IVAFLUGOSA-N
XLogP6.94
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[2,8-Bis(trifluoromethyl)-4-quinolyl]phenyl]ethanone
CID 16728098
9-phenyl-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one
CID 44561071
4-(4-Fluorophenyl)-7,7-dimethyl-2-phenyl-6,8-dihydroquinolin-5-one
CID 46906830
1-[2-[(E)-2-[3,5-bis(trifluoromethyl)phenyl]ethenyl]-4-phenylquinolin-3-yl]ethanone
CID 155543445
(E)-3-Acetyl-2-methyl-4-[4-(trifluoromethyl)styryl]quinoline
CID 162395794
(8-Methylacridin-4-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 149719463
7,7-Dimethyl-2-(2-naphthyl)-6,8-dihydroquinolin-5-one
CID 12317603
(E)-1-[2-methyl-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]quinolin-3-yl]-3-phenylprop-2-en-1-one
CID 162394776
(E)-1-[2-methyl-4-[(E)-2-(4-methylphenyl)ethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 166593619
(E)-1-[2-methyl-4-[(E)-2-phenylethenyl]quinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 166593634
5,5-Dimethylbenzo(c)acridin-6(5H)-one
CID 255765
1-Phenyl-4-quinolin-2-yl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122399299

Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one?
The IUPAC name of 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one (CID 143832906) is 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one.
What is the SMILES notation for 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one?
The canonical SMILES for 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one is CC(CC(=O)[C@@H]1CCc2nc(C(C)(C)C(F)(F)F)ccc2C1)c1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one?
The InChIKey is OSXKFPLBJXAOOO-IVAFLUGOSA-N. The full InChI is InChI=1S/C27H28F3NO/c1-17(19-9-8-18-6-4-5-7-20(18)15-19)14-24(32)22-10-12-23-21(16-22)11-13-25(31-23)26(2,3)27(28,29)30/h4-9,11,13,15,17,22H,10,12,14,16H2,1-3H3/t17?,22-/m1/s1.
What are the key properties of 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one?
3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one has a molecular weight of 439.52 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-yl-1-[(6R)-2-(1,1,1-trifluoro-2-methylpropan-2-yl)-5,6,7,8-tetrahydroquinolin-6-yl]butan-1-one is sourced from PubChem (CID 143832906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).