(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C23H25F4N3O — CID 20627678

IUPAC(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCN1CC[C@H]2[C@@H](C1)c1cc(N(C)c3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C23H25F4N3O/c1-28-7-6-19-17(12-28)16-11-15(10-14-13-31-9-8-30(19)22(14)16)29(2)20-5-3-4-18(21(20)24)23(25,26)27/h3-5,10-11,17,19H,6-9,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyVNKKNURPUZFNMH-HKUYNNGSSA-N
MW435.47 g/mol
LogP4.75
Rot. Bonds2

About (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20627678) has the molecular formula C23H25F4N3O and a molecular weight of 435.47 g/mol. Its IUPAC name is (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine.

Molecular Properties

Compound Name(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20627678
Molecular FormulaC23H25F4N3O
Molecular Weight435.47 g/mol
Exact Mass435.19
IUPAC Name(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCN1CC[C@H]2[C@@H](C1)c1cc(N(C)c3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C23H25F4N3O/c1-28-7-6-19-17(12-28)16-11-15(10-14-13-31-9-8-30(19)22(14)16)29(2)20-5-3-4-18(21(20)24)23(25,26)27/h3-5,10-11,17,19H,6-9,12-13H2,1-2H3/t17-,19-/m0/s1
InChIKeyVNKKNURPUZFNMH-HKUYNNGSSA-N
XLogP4.75
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The IUPAC name of (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20627678) is (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-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 (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The canonical SMILES for (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is CN1CC[C@H]2[C@@H](C1)c1cc(N(C)c3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3.
What is the InChIKey of (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is VNKKNURPUZFNMH-HKUYNNGSSA-N. The full InChI is InChI=1S/C23H25F4N3O/c1-28-7-6-19-17(12-28)16-11-15(10-14-13-31-9-8-30(19)22(14)16)29(2)20-5-3-4-18(21(20)24)23(25,26)27/h3-5,10-11,17,19H,6-9,12-13H2,1-2H3/t17-,19-/m0/s1.
What are the key properties of (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-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 435.47 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-N,14-dimethyl-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 20627678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).