3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid

C24H21F5N2O4 — CID 143629555

IUPAC3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(OCCNCc3cc(F)cc(F)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F2N2O2.C2HF3O2/c23-19-10-15(11-20(24)13-19)14-26-8-9-28-21-6-4-16(5-7-21)17-2-1-3-18(12-17)22(25)27;3-2(4,5)1(6)7/h1-7,10-13,26H,8-9,14H2,(H2,25,27);(H,6,7)
InChIKeyBONPCWSHTQHLRD-UHFFFAOYSA-N
MW496.43 g/mol
LogP4.53
Rot. Bonds8

About 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 143629555) has the molecular formula C24H21F5N2O4 and a molecular weight of 496.43 g/mol. Its IUPAC name is 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID143629555
Molecular FormulaC24H21F5N2O4
Molecular Weight496.43 g/mol
Exact Mass496.14
IUPAC Name3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)c1cccc(-c2ccc(OCCNCc3cc(F)cc(F)c3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H20F2N2O2.C2HF3O2/c23-19-10-15(11-20(24)13-19)14-26-8-9-28-21-6-4-16(5-7-21)17-2-1-3-18(12-17)22(25)27;3-2(4,5)1(6)7/h1-7,10-13,26H,8-9,14H2,(H2,25,27);(H,6,7)
InChIKeyBONPCWSHTQHLRD-UHFFFAOYSA-N
XLogP4.53
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.43
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[(4-methylphenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 162324107
3-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629604
3-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]benzamide
CID 58276651
3-[4-(4-phenylbutoxy)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 123258613
4-[3-[2-[(3-fluorophenyl)methylamino]ethoxy]phenyl]benzamide
CID 58276753
3-[4-[2-(thiophen-2-ylmethylamino)ethoxy]phenyl]benzamide
CID 59316398
3-[4-[2-[methyl(2-phenylethyl)amino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 143629597
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
5-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]pyridine-3-carboxamide
CID 58276289
3-[4-[2-(benzylamino)ethyl]phenyl]benzamide
CID 58276622
5-[4-[2-[2-(3-fluorophenyl)ethylamino]ethoxy]phenyl]pyridine-3-carboxamide;hydrochloride
CID 67163111
3-[4-[2-(1-adamantylamino)ethoxy]phenyl]benzamide
CID 59316491

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid (CID 143629555) is 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid is NC(=O)c1cccc(-c2ccc(OCCNCc3cc(F)cc(F)c3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BONPCWSHTQHLRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N2O2.C2HF3O2/c23-19-10-15(11-20(24)13-19)14-26-8-9-28-21-6-4-16(5-7-21)17-2-1-3-18(12-17)22(25)27;3-2(4,5)1(6)7/h1-7,10-13,26H,8-9,14H2,(H2,25,27);(H,6,7).
What are the key properties of 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 496.43 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3,5-difluorophenyl)methylamino]ethoxy]phenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143629555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).