3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

C23H22F6N2 — CID 22021760

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESFC(F)(F)c1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2/c24-22(25,26)15-4-5-16(19(11-15)23(27,28)29)14-9-13-3-1-2-8-31-20-6-7-30-12-18(20)17(10-14)21(13)31/h4-5,9-11,18,20,30H,1-3,6-8,12H2
InChIKeySJSVERUXKQAPHX-UHFFFAOYSA-N
MW440.43 g/mol
LogP5.99
Rot. Bonds1

About 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (PubChem CID 22021760) has the molecular formula C23H22F6N2 and a molecular weight of 440.43 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
PubChem CID22021760
Molecular FormulaC23H22F6N2
Molecular Weight440.43 g/mol
Exact Mass440.17
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESFC(F)(F)c1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C23H22F6N2/c24-22(25,26)15-4-5-16(19(11-15)23(27,28)29)14-9-13-3-1-2-8-31-20-6-7-30-12-18(20)17(10-14)21(13)31/h4-5,9-11,18,20,30H,1-3,6-8,12H2
InChIKeySJSVERUXKQAPHX-UHFFFAOYSA-N
XLogP5.99
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.43
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(10S,15R)-7-[4-methoxy-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 10221866
(10R,15S)-7-(2,3-difluorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433357
(10S,15R)-7-(3,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 10269804
(10R,15S)-7-(2-chloro-4-methoxyphenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene
CID 69433292
2-[(10R,15S)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-trien-7-yl]-5-methoxybenzaldehyde
CID 87832988
(11R,16S)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20627684
(11R,16S)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 20576995
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
(11S,16R)-3-(2,4-dimethylphenyl)-7λ4-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7-oxide
CID 59922320
tert-butyl (10R,15S)-7-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(trifluoromethyl)phenyl]-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541963
(11S,16R)-3-(2,4-dimethylphenyl)-7λ6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene 7,7-dioxide;hydrate
CID 160915916
1-[5-chloro-2-(7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-yl)phenyl]ethanone
CID 22591075

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (CID 22021760) is 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is FC(F)(F)c1ccc(-c2cc3c4c(c2)C2CNCCC2N4CCCC3)c(C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The InChIKey is SJSVERUXKQAPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2/c24-22(25,26)15-4-5-16(19(11-15)23(27,28)29)14-9-13-3-1-2-8-31-20-6-7-30-12-18(20)17(10-14)21(13)31/h4-5,9-11,18,20,30H,1-3,6-8,12H2.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene has a molecular weight of 440.43 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is sourced from PubChem (CID 22021760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).