4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one

C23H25F3N4O6 — CID 54580579

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one
SMILESCOc1cc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H25F3N4O6/c1-35-20-7-14(19(30(33)34)10-21(20)36-2)11-28-3-4-29(12-23(28)32)22(31)8-15(27)5-13-6-17(25)18(26)9-16(13)24/h6-7,9-10,15H,3-5,8,11-12,27H2,1-2H3/t15-/m1/s1
InChIKeyZPBOYWABSQPHMH-OAHLLOKOSA-N
MW510.47 g/mol
LogP2.16
Rot. Bonds9

About 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one (PubChem CID 54580579) has the molecular formula C23H25F3N4O6 and a molecular weight of 510.47 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one
PubChem CID54580579
Molecular FormulaC23H25F3N4O6
Molecular Weight510.47 g/mol
Exact Mass510.17
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one
SMILESCOc1cc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H25F3N4O6/c1-35-20-7-14(19(30(33)34)10-21(20)36-2)11-28-3-4-29(12-23(28)32)22(31)8-15(27)5-13-6-17(25)18(26)9-16(13)24/h6-7,9-10,15H,3-5,8,11-12,27H2,1-2H3/t15-/m1/s1
InChIKeyZPBOYWABSQPHMH-OAHLLOKOSA-N
XLogP2.16
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.47
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one (CID 54580579) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one is COc1cc(CN2CCN(C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)CC2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one?
The InChIKey is ZPBOYWABSQPHMH-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25F3N4O6/c1-35-20-7-14(19(30(33)34)10-21(20)36-2)11-28-3-4-29(12-23(28)32)22(31)8-15(27)5-13-6-17(25)18(26)9-16(13)24/h6-7,9-10,15H,3-5,8,11-12,27H2,1-2H3/t15-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one has a molecular weight of 510.47 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazin-2-one is sourced from PubChem (CID 54580579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).