N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C26H29F4N3O — CID 22591130

IUPACN-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCC(C)=CCN1CCC2C(C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C26H29F4N3O/c1-16(2)6-8-32-9-7-23-20(14-32)19-13-18(12-17-15-34-11-10-33(23)25(17)19)31-22-5-3-4-21(24(22)27)26(28,29)30/h3-6,12-13,20,23,31H,7-11,14-15H2,1-2H3
InChIKeyRYTHPXBXPLBATG-UHFFFAOYSA-N
MW475.53 g/mol
LogP6.06
Rot. Bonds4

About N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591130) has the molecular formula C26H29F4N3O and a molecular weight of 475.53 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591130
Molecular FormulaC26H29F4N3O
Molecular Weight475.53 g/mol
Exact Mass475.22
IUPAC NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCC(C)=CCN1CCC2C(C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C26H29F4N3O/c1-16(2)6-8-32-9-7-23-20(14-32)19-13-18(12-17-15-34-11-10-33(23)25(17)19)31-22-5-3-4-21(24(22)27)26(28,29)30/h3-6,12-13,20,23,31H,7-11,14-15H2,1-2H3
InChIKeyRYTHPXBXPLBATG-UHFFFAOYSA-N
XLogP6.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-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-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591130) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.
What is the SMILES notation for N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is CC(C)=CCN1CCC2C(C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is RYTHPXBXPLBATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O/c1-16(2)6-8-32-9-7-23-20(14-32)19-13-18(12-17-15-34-11-10-33(23)25(17)19)31-22-5-3-4-21(24(22)27)26(28,29)30/h3-6,12-13,20,23,31H,7-11,14-15H2,1-2H3.
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine has a molecular weight of 475.53 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-(3-methylbut-2-enyl)-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is sourced from PubChem (CID 22591130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).