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

C20H19F5N4O2 — CID 70682495

IUPAC(3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ncc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F5N4O2/c21-12-7-17(25)19(27-10-12)20(31)29-3-1-28(2-4-29)18(30)8-13(26)5-11-6-15(23)16(24)9-14(11)22/h6-7,9-10,13H,1-5,8,26H2/t13-/m1/s1
InChIKeyWYWZPDHSEZKBIB-CYBMUJFWSA-N
MW442.39 g/mol
LogP2.02
Rot. Bonds5

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

(3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70682495) has the molecular formula C20H19F5N4O2 and a molecular weight of 442.39 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70682495
Molecular FormulaC20H19F5N4O2
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name(3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ncc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H19F5N4O2/c21-12-7-17(25)19(27-10-12)20(31)29-3-1-28(2-4-29)18(30)8-13(26)5-11-6-15(23)16(24)9-14(11)22/h6-7,9-10,13H,1-5,8,26H2/t13-/m1/s1
InChIKeyWYWZPDHSEZKBIB-CYBMUJFWSA-N
XLogP2.02
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70682495) is (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2ncc(F)cc2F)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is WYWZPDHSEZKBIB-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19F5N4O2/c21-12-7-17(25)19(27-10-12)20(31)29-3-1-28(2-4-29)18(30)8-13(26)5-11-6-15(23)16(24)9-14(11)22/h6-7,9-10,13H,1-5,8,26H2/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 442.39 g/mol, XLogP of 2.02, 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-(3,5-difluoropyridine-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70682495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).