4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline

C25H36F3N — CID 156544929

IUPAC4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
SMILESCC1CC(C)CC(C2NC=CC3C2=CC=C2C(C(C)C)CC(C(F)(F)F)CC23)C1
InChIInChI=1S/C25H36F3N/c1-14(2)22-12-18(25(26,27)28)13-23-19(22)5-6-21-20(23)7-8-29-24(21)17-10-15(3)9-16(4)11-17/h5-8,14-18,20,22-24,29H,9-13H2,1-4H3
InChIKeyIHJJLVGTGIVCJD-UHFFFAOYSA-N
MW407.56 g/mol
LogP6.89
Rot. Bonds2

About 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline

4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline (PubChem CID 156544929) has the molecular formula C25H36F3N and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
PubChem CID156544929
Molecular FormulaC25H36F3N
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC Name4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
SMILESCC1CC(C)CC(C2NC=CC3C2=CC=C2C(C(C)C)CC(C(F)(F)F)CC23)C1
InChIInChI=1S/C25H36F3N/c1-14(2)22-12-18(25(26,27)28)13-23-19(22)5-6-21-20(23)7-8-29-24(21)17-10-15(3)9-16(4)11-17/h5-8,14-18,20,22-24,29H,9-13H2,1-4H3
InChIKeyIHJJLVGTGIVCJD-UHFFFAOYSA-N
XLogP6.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.56
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline with MolForge

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Related Compounds

3-cyclohex-3-en-1-yl-7-(4-fluoro-2-methylcyclohexa-2,4-dien-1-yl)-N,8-dimethyl-4-methylidene-2,3,6,7-tetrahydro-1H-naphthalen-1-amine
CID 135128083
N-methyl-4-[4-[4-(5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)cyclohexa-1,5-dien-1-yl]cyclohexyl]cyclohexan-1-amine
CID 144809478
7-Bromo-4-(3,5-dimethylcyclohexyl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
CID 154967339
4-(3,5-dimethylcyclohex-3-en-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 154967341
1-(3,5-Dimethylcyclohexa-1,3-dien-1-yl)-8-fluoro-12-methyl-1,2,6a,10a,11,12-hexahydronaphtho[2,1-f]isoquinoline
CID 156544756
[2-[Cyclohexa-1,3-dien-1-yl(cyclohex-2-en-1-yl)methyl]-6-[cyclohex-2-en-1-yl(cyclohex-3-en-1-yl)methyl]-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-methylazanium
CID 163577470
(4aR)-4-(3,5-dimethylcyclohex-3-en-1-yl)-7,9-difluoro-4,4a-dimethyl-3,5-dihydrobenzo[f]isoquinoline
CID 166812437
4-(3,5-dimethylcyclohexa-2,4-dien-1-yl)-3-methyl-7-prop-1-en-2-yl-9-(trifluoromethyl)-6,6a,10a,10b-tetrahydro-4H-benzo[f]isoquinoline
CID 166812470
7-Bromo-4-(3,5-dimethylcyclohexen-1-yl)-9-(trifluoromethyl)-3,4,7,8,10a,10b-hexahydrobenzo[f]isoquinoline
CID 166812473
7-Propan-2-yl-9-(trifluoromethyl)-4-(3,5,5-trimethylcyclohexen-1-yl)-3,4,6,6a,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 166812474
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
CID 167385561
4-[(4R)-3-fluoro-4-methyl-1,4,4a,8a-tetrahydronaphthalen-2-yl]-8-methyl-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline
CID 173983068

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
The IUPAC name of 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline (CID 156544929) is 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline.
What is the SMILES notation for 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
The canonical SMILES for 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline is CC1CC(C)CC(C2NC=CC3C2=CC=C2C(C(C)C)CC(C(F)(F)F)CC23)C1.
What is the InChIKey of 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
The InChIKey is IHJJLVGTGIVCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F3N/c1-14(2)22-12-18(25(26,27)28)13-23-19(22)5-6-21-20(23)7-8-29-24(21)17-10-15(3)9-16(4)11-17/h5-8,14-18,20,22-24,29H,9-13H2,1-4H3.
What are the key properties of 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline?
4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline has a molecular weight of 407.56 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylcyclohexyl)-7-propan-2-yl-9-(trifluoromethyl)-3,4,7,8,9,10,10a,10b-octahydrobenzo[f]isoquinoline is sourced from PubChem (CID 156544929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).