N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide

C26H27F2N3O2 — CID 143009923

IUPACN-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide
SMILESC=C(NNC(C)CC)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C26H27F2N3O2/c1-4-17(2)30-31-18(3)20-7-5-19(6-8-20)16-29-26(32)24-15-22(28)11-14-25(24)33-23-12-9-21(27)10-13-23/h5-15,17,30-31H,3-4,16H2,1-2H3,(H,29,32)
InChIKeyTYBXBPOQGIMQJQ-UHFFFAOYSA-N
MW451.52 g/mol
LogP5.55
Rot. Bonds10

About N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide

N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide (PubChem CID 143009923) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide.

Molecular Properties

Compound NameN-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide
PubChem CID143009923
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC NameN-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide
SMILESC=C(NNC(C)CC)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1
InChIInChI=1S/C26H27F2N3O2/c1-4-17(2)30-31-18(3)20-7-5-19(6-8-20)16-29-26(32)24-15-22(28)11-14-25(24)33-23-12-9-21(27)10-13-23/h5-15,17,30-31H,3-4,16H2,1-2H3,(H,29,32)
InChIKeyTYBXBPOQGIMQJQ-UHFFFAOYSA-N
XLogP5.55
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(1-aminoethenyl)phenyl]methyl]-5-chloro-2-(4-fluorophenoxy)benzamide
CID 143125922
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid;methyl 4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 162055040
4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzoic acid
CID 162755933
2-[[[5-fluoro-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoic acid
CID 141112094
1-N,3-N-bis[(4-fluorophenyl)methyl]-4-methoxybenzene-1,3-dicarboxamide
CID 71761549
4-[[[5-chloro-2-(4-fluorophenoxy)benzoyl]amino]methyl]-2-fluorobenzoic acid
CID 58905326
(2S)-3-[3-[[4-(4-fluorophenoxy)phenyl]methylcarbamoyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 58031797
methyl 4-[[[5-(3-chlorophenyl)-2-(4-fluorophenoxy)benzoyl]amino]methyl]benzoate
CID 154628595
methyl 4-[[[2-(4-fluorophenoxy)-5-pyridin-2-ylbenzoyl]amino]methyl]benzoate
CID 154628608
2-fluoro-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 30691396
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid;methyl 4-[[[5-fluoro-2-(4-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoate
CID 158285072

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide?
The IUPAC name of N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide (CID 143009923) is N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide.
What is the SMILES notation for N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide?
The canonical SMILES for N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide is C=C(NNC(C)CC)c1ccc(CNC(=O)c2cc(F)ccc2Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide?
The InChIKey is TYBXBPOQGIMQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c1-4-17(2)30-31-18(3)20-7-5-19(6-8-20)16-29-26(32)24-15-22(28)11-14-25(24)33-23-12-9-21(27)10-13-23/h5-15,17,30-31H,3-4,16H2,1-2H3,(H,29,32).
What are the key properties of N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide?
N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide has a molecular weight of 451.52 g/mol, XLogP of 5.55, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-(2-butan-2-ylhydrazinyl)ethenyl]phenyl]methyl]-5-fluoro-2-(4-fluorophenoxy)benzamide is sourced from PubChem (CID 143009923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).