(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

C25H29F3N2O — CID 10410444

IUPAC(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O/c1-15(2)31-18-6-7-19(22(13-18)25(26,27)28)17-11-16-5-3-4-10-30-23-8-9-29-14-21(23)20(12-17)24(16)30/h6-7,11-13,15,21,23,29H,3-5,8-10,14H2,1-2H3/t21-,23-/m0/s1
InChIKeyVQSTUFAUNOGEDB-GMAHTHKFSA-N
MW430.51 g/mol
LogP5.76
Rot. Bonds3

About (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (PubChem CID 10410444) has the molecular formula C25H29F3N2O and a molecular weight of 430.51 g/mol. Its IUPAC name is (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.

Molecular Properties

Compound Name(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
PubChem CID10410444
Molecular FormulaC25H29F3N2O
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC Name(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESCC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCC3)c(C(F)(F)F)c1
InChIInChI=1S/C25H29F3N2O/c1-15(2)31-18-6-7-19(22(13-18)25(26,27)28)17-11-16-5-3-4-10-30-23-8-9-29-14-21(23)20(12-17)24(16)30/h6-7,11-13,15,21,23,29H,3-5,8-10,14H2,1-2H3/t21-,23-/m0/s1
InChIKeyVQSTUFAUNOGEDB-GMAHTHKFSA-N
XLogP5.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The IUPAC name of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (CID 10410444) is (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.
What is the SMILES notation for (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The canonical SMILES for (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is CC(C)Oc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCC3)c(C(F)(F)F)c1.
What is the InChIKey of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The InChIKey is VQSTUFAUNOGEDB-GMAHTHKFSA-N. The full InChI is InChI=1S/C25H29F3N2O/c1-15(2)31-18-6-7-19(22(13-18)25(26,27)28)17-11-16-5-3-4-10-30-23-8-9-29-14-21(23)20(12-17)24(16)30/h6-7,11-13,15,21,23,29H,3-5,8-10,14H2,1-2H3/t21-,23-/m0/s1.
What are the key properties of (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene has a molecular weight of 430.51 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is sourced from PubChem (CID 10410444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).