21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene

C24H13F3N2 — CID 138964456

IUPAC21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
SMILESFC(F)(F)c1ccc2c(ccn3nc4ccc5ccc6ccccc6c5c4c23)c1
InChIInChI=1S/C24H13F3N2/c25-24(26,27)17-8-9-19-16(13-17)11-12-29-23(19)22-20(28-29)10-7-15-6-5-14-3-1-2-4-18(14)21(15)22/h1-13H
InChIKeyAYNKJVDVSJCCFN-UHFFFAOYSA-N
MW386.38 g/mol
LogP6.97
Rot. Bonds

About 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene

21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene (PubChem CID 138964456) has the molecular formula C24H13F3N2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene.

Molecular Properties

Compound Name21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
PubChem CID138964456
Molecular FormulaC24H13F3N2
Molecular Weight386.38 g/mol
Exact Mass386.10
IUPAC Name21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene
SMILESFC(F)(F)c1ccc2c(ccn3nc4ccc5ccc6ccccc6c5c4c23)c1
InChIInChI=1S/C24H13F3N2/c25-24(26,27)17-8-9-19-16(13-17)11-12-29-23(19)22-20(28-29)10-7-15-6-5-14-3-1-2-4-18(14)21(15)22/h1-13H
InChIKeyAYNKJVDVSJCCFN-UHFFFAOYSA-N
XLogP6.97
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.38
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene 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

2-Phenyl-2H-pyrazolo[4,3-c]quinoline
CID 11470612
4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole
CID 71735206
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 73504556
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-(pyrazin-2-ylmethyl)indazole
CID 73504557
7-Fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)indazole
CID 134611927
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
17-Fluoro-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaene
CID 162677154
Ellipticine, 6-methyl
CID 97109
12h-Indolo[3,2-j]phenanthridine
CID 275003
4-(1-Phenyl-1H-pyrazol-4-YL)quinoline
CID 3525815
4-(3-(3-(trifluoromethyl)phenyl)-1H-pyrazol-4-yl)quinoline
CID 4464598

Frequently Asked Questions

What is the IUPAC name of 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene?
The IUPAC name of 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene (CID 138964456) is 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene.
What is the SMILES notation for 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene?
The canonical SMILES for 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene is FC(F)(F)c1ccc2c(ccn3nc4ccc5ccc6ccccc6c5c4c23)c1.
What is the InChIKey of 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene?
The InChIKey is AYNKJVDVSJCCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13F3N2/c25-24(26,27)17-8-9-19-16(13-17)11-12-29-23(19)22-20(28-29)10-7-15-6-5-14-3-1-2-4-18(14)21(15)22/h1-13H.
What are the key properties of 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene?
21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene has a molecular weight of 386.38 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-(trifluoromethyl)-15,16-diazahexacyclo[12.11.0.02,11.03,8.016,25.019,24]pentacosa-1(25),2(11),3,5,7,9,12,14,17,19(24),20,22-dodecaene is sourced from PubChem (CID 138964456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).