N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide

C26H24FN3O4 — CID 55894063

IUPACN-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C26H24FN3O4/c1-33-24-14-18(16-28)10-11-23(24)34-12-4-9-25(31)29-17-19-5-2-8-22(13-19)30-26(32)20-6-3-7-21(27)15-20/h2-3,5-8,10-11,13-15H,4,9,12,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyRKLNRCIKJOYRMI-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.43
Rot. Bonds10

About N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 55894063) has the molecular formula C26H24FN3O4 and a molecular weight of 461.49 g/mol. Its IUPAC name is N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide
PubChem CID55894063
Molecular FormulaC26H24FN3O4
Molecular Weight461.49 g/mol
Exact Mass461.18
IUPAC NameN-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C26H24FN3O4/c1-33-24-14-18(16-28)10-11-23(24)34-12-4-9-25(31)29-17-19-5-2-8-22(13-19)30-26(32)20-6-3-7-21(27)15-20/h2-3,5-8,10-11,13-15H,4,9,12,17H2,1H3,(H,29,31)(H,30,32)
InChIKeyRKLNRCIKJOYRMI-UHFFFAOYSA-N
XLogP4.43
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-2-methoxyphenoxy)-N-[[3-(furan-2-ylmethoxymethyl)phenyl]methyl]butanamide
CID 46470544
3-fluoro-N-[3-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]phenyl]benzamide
CID 55894310
4-(4-cyano-2-methoxyphenoxy)-N-[3-(cyclopropylmethoxymethyl)phenyl]butanamide
CID 48585204
4-(4-cyano-2-methoxyphenoxy)-N-[3-(difluoromethoxy)phenyl]butanamide
CID 55742192
N-[2-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55947983
4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 55719091
5-chloro-N-[[3-[(3-fluorobenzoyl)amino]phenyl]methyl]-2-methoxybenzamide
CID 55894052
4-(4-cyano-2-methoxyphenoxy)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55712515
N-[3-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 47063751
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
N-[[3-[(2-cyanoacetyl)amino]phenyl]methyl]-3,4-dimethoxybenzamide
CID 108923849
3-[2-[[3-[(3-fluorobenzoyl)amino]phenyl]methylamino]-2-oxoethoxy]benzamide
CID 55947735

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide (CID 55894063) is N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide is COc1cc(C#N)ccc1OCCCC(=O)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is RKLNRCIKJOYRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O4/c1-33-24-14-18(16-28)10-11-23(24)34-12-4-9-25(31)29-17-19-5-2-8-22(13-19)30-26(32)20-6-3-7-21(27)15-20/h2-3,5-8,10-11,13-15H,4,9,12,17H2,1H3,(H,29,31)(H,30,32).
What are the key properties of N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 461.49 g/mol, XLogP of 4.43, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-cyano-2-methoxyphenoxy)butanoylamino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 55894063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).