1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one

C28H42F3NO — CID 163452091

IUPAC1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one
SMILESCC1=CC=C(C(=O)CCCC2CCC(CCCC3CCN(C)CC3)C=C2C(F)(F)F)CC1C
InChIInChI=1S/C28H42F3NO/c1-20-10-12-25(18-21(20)2)27(33)9-5-8-24-13-11-23(19-26(24)28(29,30)31)7-4-6-22-14-16-32(3)17-15-22/h10,12,19,21-24H,4-9,11,13-18H2,1-3H3
InChIKeyBHLGSOIZTOLYIH-UHFFFAOYSA-N
MW465.64 g/mol
LogP7.67
Rot. Bonds9

About 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one

1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one (PubChem CID 163452091) has the molecular formula C28H42F3NO and a molecular weight of 465.64 g/mol. Its IUPAC name is 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one
PubChem CID163452091
Molecular FormulaC28H42F3NO
Molecular Weight465.64 g/mol
Exact Mass465.32
IUPAC Name1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one
SMILESCC1=CC=C(C(=O)CCCC2CCC(CCCC3CCN(C)CC3)C=C2C(F)(F)F)CC1C
InChIInChI=1S/C28H42F3NO/c1-20-10-12-25(18-21(20)2)27(33)9-5-8-24-13-11-23(19-26(24)28(29,30)31)7-4-6-22-14-16-32(3)17-15-22/h10,12,19,21-24H,4-9,11,13-18H2,1-3H3
InChIKeyBHLGSOIZTOLYIH-UHFFFAOYSA-N
XLogP7.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(4-Fluorocyclohexa-1,3-dien-1-yl)-(1-methylpiperidin-4-yl)methanone
CID 71129958
8-fluoro-2-methyl-9a-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1,3,4,4a,8,9-hexahydrocyclohepta[c]pyridin-7-one
CID 143108579
[4-(5-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-1-(5-methylhexyl)piperidin-3-yl]-(2-methylcyclohexa-1,3-dien-1-yl)methanone
CID 145514914
1-(5,6-diethyl-1-methyl-2H-pyridin-3-yl)-2-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidin-1-yl]ethanone
CID 156450836
(4-Fluorocyclohexa-1,3-dien-1-yl)-[4-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)piperidin-4-yl]methanone
CID 163739388
1-[(4S)-6-fluoro-4-heptan-4-ylcyclohexa-1,5-dien-1-yl]-2,3-dimethyl-3-(1-methyl-2,6-dimethylidenepiperidin-3-yl)butan-1-one
CID 174244097
5,6,7,8,9,9a-Hexahydro-2-(piperidinomethyl)-1H-benzocyclohepten-1-one
CID 24834900
3-(1-Propyl-piperidin-3-yl)-cyclohex-2-enone
CID 9964524
(2E,4E)-1-(4-heptylcyclohexyl)-4-methyl-5-piperidin-1-ylpenta-2,4-dien-1-one
CID 19867255
6-Butyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262498
6-Hexyl-3-[5-(1-methylpiperidin-1-ium-1-yl)pentyl]cyclohexa-2,4-dien-1-one iodide
CID 20262526
N-[5-(trans-4-heptylcyclohexyl)-2-methyl-5-oxo-1,3-pentadienyl]piperidine
CID 54440467

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one?
The IUPAC name of 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one (CID 163452091) is 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one.
What is the SMILES notation for 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one?
The canonical SMILES for 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one is CC1=CC=C(C(=O)CCCC2CCC(CCCC3CCN(C)CC3)C=C2C(F)(F)F)CC1C.
What is the InChIKey of 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one?
The InChIKey is BHLGSOIZTOLYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3NO/c1-20-10-12-25(18-21(20)2)27(33)9-5-8-24-13-11-23(19-26(24)28(29,30)31)7-4-6-22-14-16-32(3)17-15-22/h10,12,19,21-24H,4-9,11,13-18H2,1-3H3.
What are the key properties of 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one?
1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one has a molecular weight of 465.64 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylcyclohexa-1,3-dien-1-yl)-4-[4-[3-(1-methylpiperidin-4-yl)propyl]-2-(trifluoromethyl)cyclohex-2-en-1-yl]butan-1-one is sourced from PubChem (CID 163452091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).