3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene

C22H24F3N — CID 162580074

IUPAC3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene
SMILESCCC1(C)CC2=C3C(=C4C=CC=CN4C4(CC)CC314)CC(C(F)(F)F)=C2
InChIInChI=1S/C22H24F3N/c1-4-19(3)12-14-10-15(22(23,24)25)11-16-17-8-6-7-9-26(17)20(5-2)13-21(19,20)18(14)16/h6-10H,4-5,11-13H2,1-3H3
InChIKeyYIVQHZSHQIYFHE-UHFFFAOYSA-N
MW359.44 g/mol
LogP6.19
Rot. Bonds2

About 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene

3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene (PubChem CID 162580074) has the molecular formula C22H24F3N and a molecular weight of 359.44 g/mol. Its IUPAC name is 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene.

Molecular Properties

Compound Name3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene
PubChem CID162580074
Molecular FormulaC22H24F3N
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene
SMILESCCC1(C)CC2=C3C(=C4C=CC=CN4C4(CC)CC314)CC(C(F)(F)F)=C2
InChIInChI=1S/C22H24F3N/c1-4-19(3)12-14-10-15(22(23,24)25)11-16-17-8-6-7-9-26(17)20(5-2)13-21(19,20)18(14)16/h6-10H,4-5,11-13H2,1-3H3
InChIKeyYIVQHZSHQIYFHE-UHFFFAOYSA-N
XLogP6.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.44
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene with MolForge

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Related Compounds

1-[3-Methyl-1-(4-methylcyclohexa-1,3-dien-1-yl)butyl]-5-[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-3a,4-dihydroindole
CID 134345660
6,6-Diethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162569409
7-ethenyl-9,11-difluoro-2,6,6,7-tetramethyl-8,10-bis(trifluoromethyl)-7aH-benzo[a]quinolizine
CID 162574829
9-Methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
CID 162580745
2,5-Dimethyl-8-(trifluoromethyl)-1-azatetracyclo[10.4.0.02,5.06,11]hexadeca-3,7,9,11,13,15-hexaene
CID 162581799
7,7-Diethyl-15,15-difluoro-6-methylidene-5-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,8,10,13-pentaene
CID 162582251
6-Butyl-6-ethyl-8,10-bis(trifluoromethyl)-7,11-dihydrobenzo[a]quinolizine
CID 162587372
7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
CID 162588565
6,6-diethyl-7-methylidene-8,10-bis(trifluoromethyl)-11H-benzo[a]quinolizine
CID 162590365
7-Ethyl-7-pent-1-en-2-yl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162590834
7-Butyl-7-ethyl-8,10-bis(trifluoromethyl)-6,7a-dihydrobenzo[a]quinolizine
CID 162590886
2,4-Diethyl-6,8-bis(trifluoromethyl)-1-azatetracyclo[9.4.0.02,4.05,10]pentadeca-6,8,10,12,14-pentaene
CID 162593127

Frequently Asked Questions

What is the IUPAC name of 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene?
The IUPAC name of 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene (CID 162580074) is 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene.
What is the SMILES notation for 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene?
The canonical SMILES for 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene is CCC1(C)CC2=C3C(=C4C=CC=CN4C4(CC)CC314)CC(C(F)(F)F)=C2.
What is the InChIKey of 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene?
The InChIKey is YIVQHZSHQIYFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N/c1-4-19(3)12-14-10-15(22(23,24)25)11-16-17-8-6-7-9-26(17)20(5-2)13-21(19,20)18(14)16/h6-10H,4-5,11-13H2,1-3H3.
What are the key properties of 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene?
3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene has a molecular weight of 359.44 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-diethyl-16-methyl-12-(trifluoromethyl)-4-azapentacyclo[8.6.1.01,3.04,9.014,17]heptadeca-5,7,9,12,14(17)-pentaene is sourced from PubChem (CID 162580074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).