(11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

C22H25F3N4O2 — CID 20754392

IUPAC(11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCc1cnc(OCC(F)(F)F)c(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)c1
InChIInChI=1S/C22H25F3N4O2/c1-13-6-18(21(27-9-13)31-12-22(23,24)25)28-15-7-14-11-30-5-4-29-19-2-3-26-10-17(19)16(8-15)20(14)29/h6-9,17,19,26,28H,2-5,10-12H2,1H3/t17-,19-/m0/s1
InChIKeyPBVSYALHKLHHNM-HKUYNNGSSA-N
MW434.46 g/mol
LogP3.87
Rot. Bonds4

About (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine

(11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (PubChem CID 20754392) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
PubChem CID20754392
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC Name(11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine
SMILESCc1cnc(OCC(F)(F)F)c(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)c1
InChIInChI=1S/C22H25F3N4O2/c1-13-6-18(21(27-9-13)31-12-22(23,24)25)28-15-7-14-11-30-5-4-29-19-2-3-26-10-17(19)16(8-15)20(14)29/h6-9,17,19,26,28H,2-5,10-12H2,1H3/t17-,19-/m0/s1
InChIKeyPBVSYALHKLHHNM-HKUYNNGSSA-N
XLogP3.87
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine (CID 20754392) is (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine is Cc1cnc(OCC(F)(F)F)c(Nc2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCOC3)c1.
What is the InChIKey of (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
The InChIKey is PBVSYALHKLHHNM-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-13-6-18(21(27-9-13)31-12-22(23,24)25)28-15-7-14-11-30-5-4-29-19-2-3-26-10-17(19)16(8-15)20(14)29/h6-9,17,19,26,28H,2-5,10-12H2,1H3/t17-,19-/m0/s1.
What are the key properties of (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-7-oxa-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-trien-3-amine?
(11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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 434.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-N-[5-methyl-2-(2,2,2-trifluoroethoxy)-3-pyridinyl]-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 20754392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).