(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

C23H26FN3O3 — CID 93056448

IUPAC(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@H](C(=O)Nc1cc(C)cc(C)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H26FN3O3/c1-4-20(21(28)25-19-12-15(2)11-16(3)13-19)27-10-9-26(22(29)23(27)30)14-17-5-7-18(24)8-6-17/h5-8,11-13,20H,4,9-10,14H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyMIWVRUKQRBDOTD-HXUWFJFHSA-N
MW411.48 g/mol
LogP3.03
Rot. Bonds6

About (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 93056448) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID93056448
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@H](C(=O)Nc1cc(C)cc(C)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C23H26FN3O3/c1-4-20(21(28)25-19-12-15(2)11-16(3)13-19)27-10-9-26(22(29)23(27)30)14-17-5-7-18(24)8-6-17/h5-8,11-13,20H,4,9-10,14H2,1-3H3,(H,25,28)/t20-/m1/s1
InChIKeyMIWVRUKQRBDOTD-HXUWFJFHSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 93056448) is (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CC[C@H](C(=O)Nc1cc(C)cc(C)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is MIWVRUKQRBDOTD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-4-20(21(28)25-19-12-15(2)11-16(3)13-19)27-10-9-26(22(29)23(27)30)14-17-5-7-18(24)8-6-17/h5-8,11-13,20H,4,9-10,14H2,1-3H3,(H,25,28)/t20-/m1/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 411.48 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dimethylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 93056448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).