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

C20H20F4N4O3 — CID 70697121

IUPAC(3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20F4N4O3/c21-15-11-17(23)16(22)8-12(15)7-13(25)9-20(29)27-5-3-26(4-6-27)19-2-1-14(28(30)31)10-18(19)24/h1-2,8,10-11,13H,3-7,9,25H2/t13-/m1/s1
InChIKeyGNYSEVAVKFKYBS-CYBMUJFWSA-N
MW440.40 g/mol
LogP2.76
Rot. Bonds6

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

(3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70697121) has the molecular formula C20H20F4N4O3 and a molecular weight of 440.40 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70697121
Molecular FormulaC20H20F4N4O3
Molecular Weight440.40 g/mol
Exact Mass440.15
IUPAC Name(3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H20F4N4O3/c21-15-11-17(23)16(22)8-12(15)7-13(25)9-20(29)27-5-3-26(4-6-27)19-2-1-14(28(30)31)10-18(19)24/h1-2,8,10-11,13H,3-7,9,25H2/t13-/m1/s1
InChIKeyGNYSEVAVKFKYBS-CYBMUJFWSA-N
XLogP2.76
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.40
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70697121) is (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is GNYSEVAVKFKYBS-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F4N4O3/c21-15-11-17(23)16(22)8-12(15)7-13(25)9-20(29)27-5-3-26(4-6-27)19-2-1-14(28(30)31)10-18(19)24/h1-2,8,10-11,13H,3-7,9,25H2/t13-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 440.40 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70697121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).