(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide

C25H26FN3O3 — CID 57407169

IUPAC(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
InChIKeyKVVOUURXKOZNPC-QHCPKHFHSA-N
MW435.50 g/mol
LogP5.17
Rot. Bonds8

About (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide

(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide (PubChem CID 57407169) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
PubChem CID57407169
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC Name(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1
InChIKeyKVVOUURXKOZNPC-QHCPKHFHSA-N
XLogP5.17
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide (CID 57407169) is (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)Nc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
The InChIKey is KVVOUURXKOZNPC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-16(2)15-23(27-17(3)30)25(31)29-24-6-4-5-22(28-24)18-7-11-20(12-8-18)32-21-13-9-19(26)10-14-21/h4-14,16,23H,15H2,1-3H3,(H,27,30)(H,28,29,31)/t23-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide?
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide has a molecular weight of 435.50 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide is sourced from PubChem (CID 57407169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).