benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid

C22H21FN4O4 — CID 69495304

IUPACbenzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid
SMILESCN(C)C(=O)Nc1cc(Oc2ccc(N(Cc3ccccc3)C(=O)O)c(F)c2)ccn1
InChIInChI=1S/C22H21FN4O4/c1-26(2)21(28)25-20-13-17(10-11-24-20)31-16-8-9-19(18(23)12-16)27(22(29)30)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,29,30)(H,24,25,28)
InChIKeyIMBCFGPERGMURA-UHFFFAOYSA-N
MW424.43 g/mol
LogP4.79
Rot. Bonds6

About benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid

benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid (PubChem CID 69495304) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid
PubChem CID69495304
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namebenzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid
SMILESCN(C)C(=O)Nc1cc(Oc2ccc(N(Cc3ccccc3)C(=O)O)c(F)c2)ccn1
InChIInChI=1S/C22H21FN4O4/c1-26(2)21(28)25-20-13-17(10-11-24-20)31-16-8-9-19(18(23)12-16)27(22(29)30)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,29,30)(H,24,25,28)
InChIKeyIMBCFGPERGMURA-UHFFFAOYSA-N
XLogP4.79
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid?
The IUPAC name of benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid (CID 69495304) is benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid.
What is the SMILES notation for benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid?
The canonical SMILES for benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid is CN(C)C(=O)Nc1cc(Oc2ccc(N(Cc3ccccc3)C(=O)O)c(F)c2)ccn1.
What is the InChIKey of benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid?
The InChIKey is IMBCFGPERGMURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-26(2)21(28)25-20-13-17(10-11-24-20)31-16-8-9-19(18(23)12-16)27(22(29)30)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3,(H,29,30)(H,24,25,28).
What are the key properties of benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid?
benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid has a molecular weight of 424.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-[[2-(dimethylcarbamoylamino)-4-pyridinyl]oxy]-2-fluorophenyl]carbamic acid is sourced from PubChem (CID 69495304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).