(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C20H20F4N4O2 — CID 70695076

IUPAC(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cccc(F)n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20F4N4O2/c21-14-11-16(23)15(22)9-12(14)8-13(25)10-19(29)27-4-6-28(7-5-27)20(30)17-2-1-3-18(24)26-17/h1-3,9,11,13H,4-8,10,25H2/t13-/m1/s1
InChIKeyPPIGYAGFDCPTMR-CYBMUJFWSA-N
MW424.40 g/mol
LogP1.88
Rot. Bonds5

About (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70695076) has the molecular formula C20H20F4N4O2 and a molecular weight of 424.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70695076
Molecular FormulaC20H20F4N4O2
Molecular Weight424.40 g/mol
Exact Mass424.15
IUPAC Name(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2cccc(F)n2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20F4N4O2/c21-14-11-16(23)15(22)9-12(14)8-13(25)10-19(29)27-4-6-28(7-5-27)20(30)17-2-1-3-18(24)26-17/h1-3,9,11,13H,4-8,10,25H2/t13-/m1/s1
InChIKeyPPIGYAGFDCPTMR-CYBMUJFWSA-N
XLogP1.88
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70695076) is (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2cccc(F)n2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is PPIGYAGFDCPTMR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F4N4O2/c21-14-11-16(23)15(22)9-12(14)8-13(25)10-19(29)27-4-6-28(7-5-27)20(30)17-2-1-3-18(24)26-17/h1-3,9,11,13H,4-8,10,25H2/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 424.40 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(6-fluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70695076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).