N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine

C24H24F3N7O — CID 58204558

IUPACN-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
SMILESCc1nc(-c2cn3c(n2)-c2cnc(NCc4ccc(C)c(C)c4)cc2OCC3)n(CC(F)(F)F)n1
InChIInChI=1S/C24H24F3N7O/c1-14-4-5-17(8-15(14)2)10-28-21-9-20-18(11-29-21)22-31-19(12-33(22)6-7-35-20)23-30-16(3)32-34(23)13-24(25,26)27/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,28,29)
InChIKeyQKZLCLRGVGWZLB-UHFFFAOYSA-N
MW483.50 g/mol
LogP4.70
Rot. Bonds5

About N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine

N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine (PubChem CID 58204558) has the molecular formula C24H24F3N7O and a molecular weight of 483.50 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
PubChem CID58204558
Molecular FormulaC24H24F3N7O
Molecular Weight483.50 g/mol
Exact Mass483.20
IUPAC NameN-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine
SMILESCc1nc(-c2cn3c(n2)-c2cnc(NCc4ccc(C)c(C)c4)cc2OCC3)n(CC(F)(F)F)n1
InChIInChI=1S/C24H24F3N7O/c1-14-4-5-17(8-15(14)2)10-28-21-9-20-18(11-29-21)22-31-19(12-33(22)6-7-35-20)23-30-16(3)32-34(23)13-24(25,26)27/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,28,29)
InChIKeyQKZLCLRGVGWZLB-UHFFFAOYSA-N
XLogP4.70
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.50
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
The IUPAC name of N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine (CID 58204558) is N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
The canonical SMILES for N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine is Cc1nc(-c2cn3c(n2)-c2cnc(NCc4ccc(C)c(C)c4)cc2OCC3)n(CC(F)(F)F)n1.
What is the InChIKey of N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
The InChIKey is QKZLCLRGVGWZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O/c1-14-4-5-17(8-15(14)2)10-28-21-9-20-18(11-29-21)22-31-19(12-33(22)6-7-35-20)23-30-16(3)32-34(23)13-24(25,26)27/h4-5,8-9,11-12H,6-7,10,13H2,1-3H3,(H,28,29).
What are the key properties of N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine?
N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine has a molecular weight of 483.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)methyl]-4-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-9-oxa-3,6,13-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-12-amine is sourced from PubChem (CID 58204558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).