methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate

C20H23FN4O4 — CID 56673897

IUPACmethyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H23FN4O4/c1-13-3-4-15(12-22-13)23-19(26)24-16-9-14(21)10-18(11-16)29-17-5-7-25(8-6-17)20(27)28-2/h3-4,9-12,17H,5-8H2,1-2H3,(H2,23,24,26)
InChIKeyFLAFFAGRZPDENB-UHFFFAOYSA-N
MW402.43 g/mol
LogP3.78
Rot. Bonds4

About methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate

methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate (PubChem CID 56673897) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate
PubChem CID56673897
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Namemethyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C20H23FN4O4/c1-13-3-4-15(12-22-13)23-19(26)24-16-9-14(21)10-18(11-16)29-17-5-7-25(8-6-17)20(27)28-2/h3-4,9-12,17H,5-8H2,1-2H3,(H2,23,24,26)
InChIKeyFLAFFAGRZPDENB-UHFFFAOYSA-N
XLogP3.78
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate (CID 56673897) is methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(F)cc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate?
The InChIKey is FLAFFAGRZPDENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-13-3-4-15(12-22-13)23-19(26)24-16-9-14(21)10-18(11-16)29-17-5-7-25(8-6-17)20(27)28-2/h3-4,9-12,17H,5-8H2,1-2H3,(H2,23,24,26).
What are the key properties of methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate?
methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-fluoro-5-[(6-methyl-3-pyridinyl)carbamoylamino]phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 56673897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).