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

C24H27F4N3O — CID 20627677

IUPAC(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCC(C)N1CC[C@H]2[C@@H](C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C24H27F4N3O/c1-14(2)30-7-6-21-18(12-30)17-11-16(10-15-13-32-9-8-31(21)23(15)17)29-20-5-3-4-19(22(20)25)24(26,27)28/h3-5,10-11,14,18,21,29H,6-9,12-13H2,1-2H3/t18-,21-/m0/s1
InChIKeyAVIFGNZAYVDYTM-RXVVDRJESA-N
MW449.49 g/mol
LogP5.50
Rot. Bonds3

About (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-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]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20627677) has the molecular formula C24H27F4N3O and a molecular weight of 449.49 g/mol. Its IUPAC name is (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-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]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20627677
Molecular FormulaC24H27F4N3O
Molecular Weight449.49 g/mol
Exact Mass449.21
IUPAC Name(11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCC(C)N1CC[C@H]2[C@@H](C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3
InChIInChI=1S/C24H27F4N3O/c1-14(2)30-7-6-21-18(12-30)17-11-16(10-15-13-32-9-8-31(21)23(15)17)29-20-5-3-4-19(22(20)25)24(26,27)28/h3-5,10-11,14,18,21,29H,6-9,12-13H2,1-2H3/t18-,21-/m0/s1
InChIKeyAVIFGNZAYVDYTM-RXVVDRJESA-N
XLogP5.50
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.49
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-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-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-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]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20627677) is (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-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]-14-propan-2-yl-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]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is CC(C)N1CC[C@H]2[C@@H](C1)c1cc(Nc3cccc(C(F)(F)F)c3F)cc3c1N2CCOC3.
What is the InChIKey of (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is AVIFGNZAYVDYTM-RXVVDRJESA-N. The full InChI is InChI=1S/C24H27F4N3O/c1-14(2)30-7-6-21-18(12-30)17-11-16(10-15-13-32-9-8-31(21)23(15)17)29-20-5-3-4-19(22(20)25)24(26,27)28/h3-5,10-11,14,18,21,29H,6-9,12-13H2,1-2H3/t18-,21-/m0/s1.
What are the key properties of (11S,16R)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-14-propan-2-yl-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]-14-propan-2-yl-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 449.49 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 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]-14-propan-2-yl-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 20627677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).