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

C22H23F4N3O — CID 22591057

IUPACN-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCN1CCC2C(C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C22H23F4N3O/c1-28-6-5-19-16(11-28)15-10-14(9-13-12-30-8-7-29(19)21(13)15)27-18-4-2-3-17(20(18)23)22(24,25)26/h2-4,9-10,16,19,27H,5-8,11-12H2,1H3
InChIKeyMGHBCQUSDLXIHG-UHFFFAOYSA-N
MW421.44 g/mol
LogP4.73
Rot. Bonds2

About N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-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-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 22591057) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-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-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID22591057
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC NameN-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCN1CCC2C(C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C22H23F4N3O/c1-28-6-5-19-16(11-28)15-10-14(9-13-12-30-8-7-29(19)21(13)15)27-18-4-2-3-17(20(18)23)22(24,25)26/h2-4,9-10,16,19,27H,5-8,11-12H2,1H3
InChIKeyMGHBCQUSDLXIHG-UHFFFAOYSA-N
XLogP4.73
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-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-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 22591057) is N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-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-methyl-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-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is CN1CCC2C(C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3.
What is the InChIKey of N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is MGHBCQUSDLXIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-28-6-5-19-16(11-28)15-10-14(9-13-12-30-8-7-29(19)21(13)15)27-18-4-2-3-17(20(18)23)22(24,25)26/h2-4,9-10,16,19,27H,5-8,11-12H2,1H3.
What are the key properties of N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-methyl-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-methyl-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 421.44 g/mol, XLogP of 4.73, 2 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-methyl-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 22591057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).