N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide

C26H24FN3O3 — CID 55947736

IUPACN-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C26H24FN3O3/c1-17(2)24(33-23-12-4-3-8-20(23)15-28)26(32)29-16-18-7-5-11-22(13-18)30-25(31)19-9-6-10-21(27)14-19/h3-14,17,24H,16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNXBRWGAMBBPUQY-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.67
Rot. Bonds8

About N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 55947736) has the molecular formula C26H24FN3O3 and a molecular weight of 445.49 g/mol. Its IUPAC name is N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
PubChem CID55947736
Molecular FormulaC26H24FN3O3
Molecular Weight445.49 g/mol
Exact Mass445.18
IUPAC NameN-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
SMILESCC(C)C(Oc1ccccc1C#N)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C26H24FN3O3/c1-17(2)24(33-23-12-4-3-8-20(23)15-28)26(32)29-16-18-7-5-11-22(13-18)30-25(31)19-9-6-10-21(27)14-19/h3-14,17,24H,16H2,1-2H3,(H,29,32)(H,30,31)
InChIKeyNXBRWGAMBBPUQY-UHFFFAOYSA-N
XLogP4.67
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide
CID 55945915
2-(2-cyanophenoxy)-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
CID 55928847
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55894063
3-fluoro-N-[3-[(3-propan-2-yloxypropylcarbamoylamino)methyl]phenyl]benzamide
CID 87034699
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
2-(2-cyanophenoxy)-N-[1-(2,4-difluorophenyl)ethyl]-3-methylbutanamide
CID 55929836
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxybenzamide
CID 55894052
3-fluoro-N-[3-[[[3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]methyl]phenyl]benzamide
CID 55894567

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide (CID 55947736) is N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide is CC(C)C(Oc1ccccc1C#N)C(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is NXBRWGAMBBPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3/c1-17(2)24(33-23-12-4-3-8-20(23)15-28)26(32)29-16-18-7-5-11-22(13-18)30-25(31)19-9-6-10-21(27)14-19/h3-14,17,24H,16H2,1-2H3,(H,29,32)(H,30,31).
What are the key properties of N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 445.49 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 55947736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).