4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one

C30H36F3NO2 — CID 15403150

IUPAC4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(C(F)(F)F)cc1)C2C1CCCCC1
InChIInChI=1S/C30H36F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,24,34H,3-11,16-17H2,1-2H3
InChIKeyBPJUVJSPPSBWQO-UHFFFAOYSA-N
MW499.62 g/mol
LogP7.78
Rot. Bonds4

About 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one

4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 15403150) has the molecular formula C30H36F3NO2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID15403150
Molecular FormulaC30H36F3NO2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(C(F)(F)F)cc1)C2C1CCCCC1
InChIInChI=1S/C30H36F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,24,34H,3-11,16-17H2,1-2H3
InChIKeyBPJUVJSPPSBWQO-UHFFFAOYSA-N
XLogP7.78
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one (CID 15403150) is 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one is CC1(C)CC(=O)C2=C(C1)NC(C1CCCC1)=C(C(=O)c1ccc(C(F)(F)F)cc1)C2C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is BPJUVJSPPSBWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3NO2/c1-29(2)16-22-25(23(35)17-29)24(18-8-4-3-5-9-18)26(27(34-22)19-10-6-7-11-19)28(36)20-12-14-21(15-13-20)30(31,32)33/h12-15,18-19,24,34H,3-11,16-17H2,1-2H3.
What are the key properties of 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one?
4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 499.62 g/mol, XLogP of 7.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-cyclopentyl-7,7-dimethyl-3-[4-(trifluoromethyl)benzoyl]-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 15403150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).