2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide

C20H20FN5O3 — CID 136529496

IUPAC2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)c1
InChIInChI=1S/C20H20FN5O3/c21-17-9-15(4-5-18(17)26-7-6-23-13-26)11-25-20(28)24-10-14-2-1-3-16(8-14)29-12-19(22)27/h1-9,13H,10-12H2,(H2,22,27)(H2,24,25,28)
InChIKeyLONJGUNORPNFLB-UHFFFAOYSA-N
MW397.41 g/mol
LogP1.87
Rot. Bonds8

About 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide

2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide (PubChem CID 136529496) has the molecular formula C20H20FN5O3 and a molecular weight of 397.41 g/mol. Its IUPAC name is 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide
PubChem CID136529496
Molecular FormulaC20H20FN5O3
Molecular Weight397.41 g/mol
Exact Mass397.16
IUPAC Name2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide
SMILESNC(=O)COc1cccc(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)c1
InChIInChI=1S/C20H20FN5O3/c21-17-9-15(4-5-18(17)26-7-6-23-13-26)11-25-20(28)24-10-14-2-1-3-16(8-14)29-12-19(22)27/h1-9,13H,10-12H2,(H2,22,27)(H2,24,25,28)
InChIKeyLONJGUNORPNFLB-UHFFFAOYSA-N
XLogP1.87
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pyrimidin-2-amine
CID 47406236
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(3-methyl-1,2-oxazol-5-yl)methyl]urea
CID 49127727
3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-(4-fluorophenyl)-1-methylurea
CID 166194769
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3,4,5-trimethoxybenzamide
CID 60584920
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)urea
CID 47766787
4-amino-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]pentanamide;dihydrochloride
CID 120564989
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 47933212
3,4-diethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 47799517
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-methoxy-2-methylbenzamide
CID 136527948
4-acetamido-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 60584832
cis-(1R,2S)-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 95192041
2-[[4-(aminomethyl)-2-pyridinyl]oxy]-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]benzamide
CID 153325333

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide (CID 136529496) is 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide is NC(=O)COc1cccc(CNC(=O)NCc2ccc(-n3ccnc3)c(F)c2)c1.
What is the InChIKey of 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide?
The InChIKey is LONJGUNORPNFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3/c21-17-9-15(4-5-18(17)26-7-6-23-13-26)11-25-20(28)24-10-14-2-1-3-16(8-14)29-12-19(22)27/h1-9,13H,10-12H2,(H2,22,27)(H2,24,25,28).
What are the key properties of 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide?
2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide has a molecular weight of 397.41 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(3-fluoro-4-imidazol-1-ylphenyl)methylcarbamoylamino]methyl]phenoxy]acetamide is sourced from PubChem (CID 136529496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).