(E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine

C22H29F3N2O5 — CID 22839590

IUPAC(E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine
SMILESCN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2Oc1cccc(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25F3N2O.C4H4O4/c1-22(2)16-8-7-12-10-23(3)11-15(16)17(12)24-14-6-4-5-13(9-14)18(19,20)21;5-3(6)1-2-4(7)8/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,15?,16-,17+;/m0./s1
InChIKeyHNGWTIMJUGXNCW-DCWIHCBRSA-N
MW458.48 g/mol
LogP3.07
Rot. Bonds5

About (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine

(E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine (PubChem CID 22839590) has the molecular formula C22H29F3N2O5 and a molecular weight of 458.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine
PubChem CID22839590
Molecular FormulaC22H29F3N2O5
Molecular Weight458.48 g/mol
Exact Mass458.20
IUPAC Name(E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine
SMILESCN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2Oc1cccc(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H25F3N2O.C4H4O4/c1-22(2)16-8-7-12-10-23(3)11-15(16)17(12)24-14-6-4-5-13(9-14)18(19,20)21;5-3(6)1-2-4(7)8/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,15?,16-,17+;/m0./s1
InChIKeyHNGWTIMJUGXNCW-DCWIHCBRSA-N
XLogP3.07
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
The IUPAC name of (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine (CID 22839590) is (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
The canonical SMILES for (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine is CN1CC2CC[C@H](N(C)C)C(C1)[C@@H]2Oc1cccc(C(F)(F)F)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
The InChIKey is HNGWTIMJUGXNCW-DCWIHCBRSA-N. The full InChI is InChI=1S/C18H25F3N2O.C4H4O4/c1-22(2)16-8-7-12-10-23(3)11-15(16)17(12)24-14-6-4-5-13(9-14)18(19,20)21;5-3(6)1-2-4(7)8/h4-6,9,12,15-17H,7-8,10-11H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t12?,15?,16-,17+;/m0./s1.
What are the key properties of (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine?
(E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine has a molecular weight of 458.48 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;(6S,9R)-N,N,3-trimethyl-9-[3-(trifluoromethyl)phenoxy]-3-azabicyclo[3.3.1]nonan-6-amine is sourced from PubChem (CID 22839590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).