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

C22H23ClFN3O4 — CID 93056474

IUPAC(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H23ClFN3O4/c1-3-18(20(28)25-16-8-9-19(31-2)17(23)12-16)27-11-10-26(21(29)22(27)30)13-14-4-6-15(24)7-5-14/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyAPQMGUGDNXUSRT-SFHVURJKSA-N
MW447.89 g/mol
LogP3.08
Rot. Bonds7

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

(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (PubChem CID 93056474) has the molecular formula C22H23ClFN3O4 and a molecular weight of 447.89 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
PubChem CID93056474
Molecular FormulaC22H23ClFN3O4
Molecular Weight447.89 g/mol
Exact Mass447.14
IUPAC Name(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O
InChIInChI=1S/C22H23ClFN3O4/c1-3-18(20(28)25-16-8-9-19(31-2)17(23)12-16)27-11-10-26(21(29)22(27)30)13-14-4-6-15(24)7-5-14/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,25,28)/t18-/m0/s1
InChIKeyAPQMGUGDNXUSRT-SFHVURJKSA-N
XLogP3.08
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The IUPAC name of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide (CID 93056474) is (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is CC[C@@H](C(=O)Nc1ccc(OC)c(Cl)c1)N1CCN(Cc2ccc(F)cc2)C(=O)C1=O.
What is the InChIKey of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
The InChIKey is APQMGUGDNXUSRT-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClFN3O4/c1-3-18(20(28)25-16-8-9-19(31-2)17(23)12-16)27-11-10-26(21(29)22(27)30)13-14-4-6-15(24)7-5-14/h4-9,12,18H,3,10-11,13H2,1-2H3,(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide?
(2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide has a molecular weight of 447.89 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-methoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide is sourced from PubChem (CID 93056474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).