(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

C22H23ClFN3O3 — CID 93056425

IUPAC(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H23ClFN3O3/c1-3-19(20(28)25-18-6-4-5-17(23)14(18)2)27-12-11-26(21(29)22(27)30)13-15-7-9-16(24)10-8-15/h4-10,19H,3,11-13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyXKFDOKFNBFOMRJ-IBGZPJMESA-N
MW431.90 g/mol
LogP3.38
Rot. Bonds6

About (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide

(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 93056425) has the molecular formula C22H23ClFN3O3 and a molecular weight of 431.90 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID93056425
Molecular FormulaC22H23ClFN3O3
Molecular Weight431.90 g/mol
Exact Mass431.14
IUPAC Name(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H23ClFN3O3/c1-3-19(20(28)25-18-6-4-5-17(23)14(18)2)27-12-11-26(21(29)22(27)30)13-15-7-9-16(24)10-8-15/h4-10,19H,3,11-13H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyXKFDOKFNBFOMRJ-IBGZPJMESA-N
XLogP3.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.38
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 (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 93056425) is (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CC[C@@H](C(=O)Nc1cccc(Cl)c1C)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is XKFDOKFNBFOMRJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H23ClFN3O3/c1-3-19(20(28)25-18-6-4-5-17(23)14(18)2)27-12-11-26(21(29)22(27)30)13-15-7-9-16(24)10-8-15/h4-10,19H,3,11-13H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 431.90 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2-methylphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 93056425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).