4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide

C21H22ClF3N4O4S — CID 141256212

IUPAC4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
SMILESN[C@@H](CC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccccc2Cl)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22ClF3N4O4S/c22-15-3-1-2-4-19(15)34(32,33)27-21(31)29-7-5-28(6-8-29)20(30)11-14(26)9-13-10-17(24)18(25)12-16(13)23/h1-4,10,12,14H,5-9,11,26H2,(H,27,31)/t14-/m1/s1
InChIKeyZJBAIPFXKKEFCN-CQSZACIVSA-N
MW518.95 g/mol
LogP2.26
Rot. Bonds6

About 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide

4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 141256212) has the molecular formula C21H22ClF3N4O4S and a molecular weight of 518.95 g/mol. Its IUPAC name is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID141256212
Molecular FormulaC21H22ClF3N4O4S
Molecular Weight518.95 g/mol
Exact Mass518.10
IUPAC Name4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide
SMILESN[C@@H](CC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccccc2Cl)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H22ClF3N4O4S/c22-15-3-1-2-4-19(15)34(32,33)27-21(31)29-7-5-28(6-8-29)20(30)11-14(26)9-13-10-17(24)18(25)12-16(13)23/h1-4,10,12,14H,5-9,11,26H2,(H,27,31)/t14-/m1/s1
InChIKeyZJBAIPFXKKEFCN-CQSZACIVSA-N
XLogP2.26
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide (CID 141256212) is 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide is N[C@@H](CC(=O)N1CCN(C(=O)NS(=O)(=O)c2ccccc2Cl)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is ZJBAIPFXKKEFCN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4S/c22-15-3-1-2-4-19(15)34(32,33)27-21(31)29-7-5-28(6-8-29)20(30)11-14(26)9-13-10-17(24)18(25)12-16(13)23/h1-4,10,12,14H,5-9,11,26H2,(H,27,31)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide?
4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2-chlorophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 141256212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).