[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate

C20H23ClFN3O4 — CID 175071494

IUPAC[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate
SMILESCC(=O)Nc1cc(-c2cc(F)c(OCC(CC(C)C)OC(N)=O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(2)6-15(29-20(23)27)10-28-19-16(21)7-14(8-17(19)22)13-4-5-24-18(9-13)25-12(3)26/h4-5,7-9,11,15H,6,10H2,1-3H3,(H2,23,27)(H,24,25,26)
InChIKeyXRLKBUCZCOOPSN-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.39
Rot. Bonds8

About [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate

[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate (PubChem CID 175071494) has the molecular formula C20H23ClFN3O4 and a molecular weight of 423.87 g/mol. Its IUPAC name is [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate
PubChem CID175071494
Molecular FormulaC20H23ClFN3O4
Molecular Weight423.87 g/mol
Exact Mass423.14
IUPAC Name[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate
SMILESCC(=O)Nc1cc(-c2cc(F)c(OCC(CC(C)C)OC(N)=O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(2)6-15(29-20(23)27)10-28-19-16(21)7-14(8-17(19)22)13-4-5-24-18(9-13)25-12(3)26/h4-5,7-9,11,15H,6,10H2,1-3H3,(H2,23,27)(H,24,25,26)
InChIKeyXRLKBUCZCOOPSN-UHFFFAOYSA-N
XLogP4.39
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
The IUPAC name of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate (CID 175071494) is [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate.
What is the SMILES notation for [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
The canonical SMILES for [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate is CC(=O)Nc1cc(-c2cc(F)c(OCC(CC(C)C)OC(N)=O)c(Cl)c2)ccn1.
What is the InChIKey of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
The InChIKey is XRLKBUCZCOOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4/c1-11(2)6-15(29-20(23)27)10-28-19-16(21)7-14(8-17(19)22)13-4-5-24-18(9-13)25-12(3)26/h4-5,7-9,11,15H,6,10H2,1-3H3,(H2,23,27)(H,24,25,26).
What are the key properties of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate?
[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate has a molecular weight of 423.87 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl] carbamate is sourced from PubChem (CID 175071494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).