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

C22H21F6N3O — CID 20627679

IUPAC(11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFC(F)(F)c1cc(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6N3O/c23-21(24,25)13-6-14(22(26,27)28)8-16(7-13)30-15-5-12-11-32-4-3-31-19-1-2-29-10-18(19)17(9-15)20(12)31/h5-9,18-19,29-30H,1-4,10-11H2/t18-,19-/m0/s1
InChIKeyZZZSLKUBQJGBBQ-OALUTQOASA-N
MW457.42 g/mol
LogP5.26
Rot. Bonds2

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

(11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20627679) has the molecular formula C22H21F6N3O and a molecular weight of 457.42 g/mol. Its IUPAC name is (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-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-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20627679
Molecular FormulaC22H21F6N3O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name(11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESFC(F)(F)c1cc(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F6N3O/c23-21(24,25)13-6-14(22(26,27)28)8-16(7-13)30-15-5-12-11-32-4-3-31-19-1-2-29-10-18(19)17(9-15)20(12)31/h5-9,18-19,29-30H,1-4,10-11H2/t18-,19-/m0/s1
InChIKeyZZZSLKUBQJGBBQ-OALUTQOASA-N
XLogP5.26
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-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 (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-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-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20627679) is (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-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-[3,5-bis(trifluoromethyl)phenyl]-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-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is FC(F)(F)c1cc(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)cc(C(F)(F)F)c1.
What is the InChIKey of (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is ZZZSLKUBQJGBBQ-OALUTQOASA-N. The full InChI is InChI=1S/C22H21F6N3O/c23-21(24,25)13-6-14(22(26,27)28)8-16(7-13)30-15-5-12-11-32-4-3-31-19-1-2-29-10-18(19)17(9-15)20(12)31/h5-9,18-19,29-30H,1-4,10-11H2/t18-,19-/m0/s1.
What are the key properties of (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-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 457.42 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-[3,5-bis(trifluoromethyl)phenyl]-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 20627679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).