N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide

C21H29FN4O3 — CID 93060584

IUPACN-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
SMILESCC[C@H](C)NC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C21H29FN4O3/c1-3-15(2)23-21(29)24-10-8-18(9-11-24)26-13-12-25(19(27)20(26)28)14-16-4-6-17(22)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,29)/t15-/m0/s1
InChIKeyFQMTXYCRVUZPBH-HNNXBMFYSA-N
MW404.49 g/mol
LogP1.97
Rot. Bonds5

About N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide

N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide (PubChem CID 93060584) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
PubChem CID93060584
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC NameN-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
SMILESCC[C@H](C)NC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1
InChIInChI=1S/C21H29FN4O3/c1-3-15(2)23-21(29)24-10-8-18(9-11-24)26-13-12-25(19(27)20(26)28)14-16-4-6-17(22)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,29)/t15-/m0/s1
InChIKeyFQMTXYCRVUZPBH-HNNXBMFYSA-N
XLogP1.97
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.97
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 N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide (CID 93060584) is N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide is CC[C@H](C)NC(=O)N1CCC(N2CCN(Cc3ccc(F)cc3)C(=O)C2=O)CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
The InChIKey is FQMTXYCRVUZPBH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29FN4O3/c1-3-15(2)23-21(29)24-10-8-18(9-11-24)26-13-12-25(19(27)20(26)28)14-16-4-6-17(22)7-5-16/h4-7,15,18H,3,8-14H2,1-2H3,(H,23,29)/t15-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide?
N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide has a molecular weight of 404.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 93060584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).