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

C20H21F3N4O3 — CID 70693034

IUPAC(3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O3/c21-17-12-19(23)18(22)10-13(17)9-14(24)11-20(28)26-7-5-25(6-8-26)15-1-3-16(4-2-15)27(29)30/h1-4,10,12,14H,5-9,11,24H2/t14-/m1/s1
InChIKeyWGBCFLGICXGBGM-CQSZACIVSA-N
MW422.41 g/mol
LogP2.62
Rot. Bonds6

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

(3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 70693034) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID70693034
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C20H21F3N4O3/c21-17-12-19(23)18(22)10-13(17)9-14(24)11-20(28)26-7-5-25(6-8-26)15-1-3-16(4-2-15)27(29)30/h1-4,10,12,14H,5-9,11,24H2/t14-/m1/s1
InChIKeyWGBCFLGICXGBGM-CQSZACIVSA-N
XLogP2.62
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.62
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-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 70693034) is (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is WGBCFLGICXGBGM-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c21-17-12-19(23)18(22)10-13(17)9-14(24)11-20(28)26-7-5-25(6-8-26)15-1-3-16(4-2-15)27(29)30/h1-4,10,12,14H,5-9,11,24H2/t14-/m1/s1.
What are the key properties of (3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 422.41 g/mol, XLogP of 2.62, 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-(4-nitrophenyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 70693034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).