(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium

C26H33F3N3O3+ — CID 123889298

IUPAC(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium
SMILESC=[N+](C(=O)C(F)F)C(C)(C)OC(CCF)c1ccc(-c2ccc(C(C)N3CCOCC3)nc2)cc1
InChIInChI=1S/C26H33F3N3O3/c1-18(32-13-15-34-16-14-32)22-10-9-21(17-30-22)19-5-7-20(8-6-19)23(11-12-27)35-26(2,3)31(4)25(33)24(28)29/h5-10,17-18,23-24H,4,11-16H2,1-3H3/q+1
InChIKeyAVYAEWJWTJLWSJ-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.80
Rot. Bonds10

About (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium

(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium (PubChem CID 123889298) has the molecular formula C26H33F3N3O3+ and a molecular weight of 492.56 g/mol. Its IUPAC name is (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium.

Molecular Properties

Compound Name(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium
PubChem CID123889298
Molecular FormulaC26H33F3N3O3+
Molecular Weight492.56 g/mol
Exact Mass492.25
IUPAC Name(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium
SMILESC=[N+](C(=O)C(F)F)C(C)(C)OC(CCF)c1ccc(-c2ccc(C(C)N3CCOCC3)nc2)cc1
InChIInChI=1S/C26H33F3N3O3/c1-18(32-13-15-34-16-14-32)22-10-9-21(17-30-22)19-5-7-20(8-6-19)23(11-12-27)35-26(2,3)31(4)25(33)24(28)29/h5-10,17-18,23-24H,4,11-16H2,1-3H3/q+1
InChIKeyAVYAEWJWTJLWSJ-UHFFFAOYSA-N
XLogP4.80
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium?
The IUPAC name of (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium (CID 123889298) is (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium.
What is the SMILES notation for (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium?
The canonical SMILES for (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium is C=[N+](C(=O)C(F)F)C(C)(C)OC(CCF)c1ccc(-c2ccc(C(C)N3CCOCC3)nc2)cc1.
What is the InChIKey of (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium?
The InChIKey is AVYAEWJWTJLWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N3O3/c1-18(32-13-15-34-16-14-32)22-10-9-21(17-30-22)19-5-7-20(8-6-19)23(11-12-27)35-26(2,3)31(4)25(33)24(28)29/h5-10,17-18,23-24H,4,11-16H2,1-3H3/q+1.
What are the key properties of (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium?
(2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium has a molecular weight of 492.56 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroacetyl)-[2-[3-fluoro-1-[4-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]phenyl]propoxy]propan-2-yl]-methylideneazanium is sourced from PubChem (CID 123889298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).