ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate

C21H25FN4O4 — CID 55741558

IUPACethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NCc2cccnc2Oc2cccc(F)c2)CC1
InChIInChI=1S/C21H25FN4O4/c1-2-29-21(28)26-11-8-17(9-12-26)25-20(27)24-14-15-5-4-10-23-19(15)30-18-7-3-6-16(22)13-18/h3-7,10,13,17H,2,8-9,11-12,14H2,1H3,(H2,24,25,27)
InChIKeyMJYCXAHFFSNCAS-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.43
Rot. Bonds6

About ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate

ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 55741558) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate
PubChem CID55741558
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Nameethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NCc2cccnc2Oc2cccc(F)c2)CC1
InChIInChI=1S/C21H25FN4O4/c1-2-29-21(28)26-11-8-17(9-12-26)25-20(27)24-14-15-5-4-10-23-19(15)30-18-7-3-6-16(22)13-18/h3-7,10,13,17H,2,8-9,11-12,14H2,1H3,(H2,24,25,27)
InChIKeyMJYCXAHFFSNCAS-UHFFFAOYSA-N
XLogP3.43
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-cyclohexyl-3-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110957065
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)urea
CID 138996886
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
ethyl 4-[[N'-methyl-N-[(2-propoxy-3-pyridinyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329982
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111735595
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 46454616
4-amino-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-methoxybutanamide
CID 120595328
N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-(2-methoxyethylamino)acetamide
CID 119847870
1-[1-(2-methylpropanoyl)piperidin-4-yl]-3-[(2-propan-2-yloxy-3-pyridinyl)methyl]urea
CID 55746318
1-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915306
1-N-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-4-N-(1,3,4-thiadiazol-2-yl)piperidine-1,4-dicarboxamide
CID 55929277
N-[2-[[2-(3-fluorophenoxy)-3-pyridinyl]methylamino]-2-oxoethyl]-2-(3-fluorophenyl)acetamide
CID 55837977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate (CID 55741558) is ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)NCc2cccnc2Oc2cccc(F)c2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is MJYCXAHFFSNCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-2-29-21(28)26-11-8-17(9-12-26)25-20(27)24-14-15-5-4-10-23-19(15)30-18-7-3-6-16(22)13-18/h3-7,10,13,17H,2,8-9,11-12,14H2,1H3,(H2,24,25,27).
What are the key properties of ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 416.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-fluorophenoxy)-3-pyridinyl]methylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 55741558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).