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

C19H20F3N3O3 — CID 70682493

IUPAC(3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O3/c20-14-11-16(22)15(21)9-12(14)8-13(23)10-18(26)24-3-5-25(6-4-24)19(27)17-2-1-7-28-17/h1-2,7,9,11,13H,3-6,8,10,23H2/t13-/m1/s1
InChIKeyPOQDQSJQJUYYFO-CYBMUJFWSA-N
MW395.38 g/mol
LogP1.94
Rot. Bonds5

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

(3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70682493) has the molecular formula C19H20F3N3O3 and a molecular weight of 395.38 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70682493
Molecular FormulaC19H20F3N3O3
Molecular Weight395.38 g/mol
Exact Mass395.15
IUPAC Name(3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H20F3N3O3/c20-14-11-16(22)15(21)9-12(14)8-13(23)10-18(26)24-3-5-25(6-4-24)19(27)17-2-1-7-28-17/h1-2,7,9,11,13H,3-6,8,10,23H2/t13-/m1/s1
InChIKeyPOQDQSJQJUYYFO-CYBMUJFWSA-N
XLogP1.94
TPSA79.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 51.94
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-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70682493) is (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(C(=O)c2ccco2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is POQDQSJQJUYYFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c20-14-11-16(22)15(21)9-12(14)8-13(23)10-18(26)24-3-5-25(6-4-24)19(27)17-2-1-7-28-17/h1-2,7,9,11,13H,3-6,8,10,23H2/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 395.38 g/mol, XLogP of 1.94, 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-(furan-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70682493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).