[(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

C28H34F3NO2 — CID 46880966

IUPAC[(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H34F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,33H,5-9,14-15H2,1-4H3/t21-/m0/s1
InChIKeyJKTJFUOSZGUZHL-NRFANRHFSA-N
MW473.58 g/mol
LogP7.51
Rot. Bonds4

About [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone

[(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 46880966) has the molecular formula C28H34F3NO2 and a molecular weight of 473.58 g/mol. Its IUPAC name is [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID46880966
Molecular FormulaC28H34F3NO2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name[(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2
InChIInChI=1S/C28H34F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,33H,5-9,14-15H2,1-4H3/t21-/m0/s1
InChIKeyJKTJFUOSZGUZHL-NRFANRHFSA-N
XLogP7.51
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 46880966) is [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is CC(C)c1nc2c(c(C3CCCCC3)c1C(=O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)C2.
What is the InChIKey of [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is JKTJFUOSZGUZHL-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34F3NO2/c1-16(2)25-24(26(34)18-10-12-19(13-11-18)28(29,30)31)22(17-8-6-5-7-9-17)23-20(32-25)14-27(3,4)15-21(23)33/h10-13,16-17,21,33H,5-9,14-15H2,1-4H3/t21-/m0/s1.
What are the key properties of [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 473.58 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-4-cyclohexyl-5-hydroxy-7,7-dimethyl-2-propan-2-yl-6,8-dihydro-5H-quinolin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 46880966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).