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

C20H23ClFN3O4 — CID 118420169

IUPAC[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
SMILESCC(=O)Nc1cc(-c2cc(F)c(OCC(CC(C)C)NC(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(2)6-15(25-20(27)28)10-29-19-16(21)7-14(8-17(19)22)13-4-5-23-18(9-13)24-12(3)26/h4-5,7-9,11,15,25H,6,10H2,1-3H3,(H,27,28)(H,23,24,26)
InChIKeyHDRBMIFNVZDGLL-UHFFFAOYSA-N
MW423.87 g/mol
LogP4.56
Rot. Bonds8

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

[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid (PubChem CID 118420169) 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]carbamic acid.

Molecular Properties

Compound Name[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid
PubChem CID118420169
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]carbamic acid
SMILESCC(=O)Nc1cc(-c2cc(F)c(OCC(CC(C)C)NC(=O)O)c(Cl)c2)ccn1
InChIInChI=1S/C20H23ClFN3O4/c1-11(2)6-15(25-20(27)28)10-29-19-16(21)7-14(8-17(19)22)13-4-5-23-18(9-13)24-12(3)26/h4-5,7-9,11,15,25H,6,10H2,1-3H3,(H,27,28)(H,23,24,26)
InChIKeyHDRBMIFNVZDGLL-UHFFFAOYSA-N
XLogP4.56
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.87
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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]carbamic acid?
The IUPAC name of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid (CID 118420169) is [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid is CC(=O)Nc1cc(-c2cc(F)c(OCC(CC(C)C)NC(=O)O)c(Cl)c2)ccn1.
What is the InChIKey of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
The InChIKey is HDRBMIFNVZDGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFN3O4/c1-11(2)6-15(25-20(27)28)10-29-19-16(21)7-14(8-17(19)22)13-4-5-23-18(9-13)24-12(3)26/h4-5,7-9,11,15,25H,6,10H2,1-3H3,(H,27,28)(H,23,24,26).
What are the key properties of [1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid?
[1-[4-(2-acetamido-4-pyridinyl)-2-chloro-6-fluorophenoxy]-4-methylpentan-2-yl]carbamic acid has a molecular weight of 423.87 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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]carbamic acid is sourced from PubChem (CID 118420169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).