1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione

C23H29FN6O3 — CID 110152885

IUPAC1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
SMILESCC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O3/c1-23(2)22(33)25-11-13-30(23)20(32)10-9-19(31)29-12-3-4-17(29)21-26-18(27-28-21)14-15-5-7-16(24)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3,(H,25,33)(H,26,27,28)
InChIKeyCRLGMECUYSQSOV-UHFFFAOYSA-N
MW456.52 g/mol
LogP1.72
Rot. Bonds6

About 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione

1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 110152885) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
PubChem CID110152885
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Name1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione
SMILESCC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C23H29FN6O3/c1-23(2)22(33)25-11-13-30(23)20(32)10-9-19(31)29-12-3-4-17(29)21-26-18(27-28-21)14-15-5-7-16(24)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3,(H,25,33)(H,26,27,28)
InChIKeyCRLGMECUYSQSOV-UHFFFAOYSA-N
XLogP1.72
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-4-(N-methylanilino)butan-1-one
CID 125019771
4-[(4,6-dimethylpyrimidin-2-yl)amino]-1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butan-1-one
CID 124952134
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidine-1-carboxamide
CID 16675900
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2R)-2-[6-(2-methylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
CID 125001747
1-[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-[(6-methylquinazolin-4-yl)amino]propan-1-one
CID 129456345
(2S)-2-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxamide
CID 91653832
6-chloro-4-[3-[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 124989338
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458526
[(2S)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(pyridin-4-ylmethylamino)phenyl]methanone
CID 129458527
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[(2S)-2-[6-(2-propan-2-ylimidazol-1-yl)-2-pyridinyl]pyrrolidin-1-yl]butane-1,4-dione
CID 124986071
[(2R)-2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]-[4-(morpholin-4-ylmethyl)phenyl]methanone
CID 129458388
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione (CID 110152885) is 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione is CC1(C)C(=O)NCCN1C(=O)CCC(=O)N1CCCC1c1n[nH]c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is CRLGMECUYSQSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-23(2)22(33)25-11-13-30(23)20(32)10-9-19(31)29-12-3-4-17(29)21-26-18(27-28-21)14-15-5-7-16(24)8-6-15/h5-8,17H,3-4,9-14H2,1-2H3,(H,25,33)(H,26,27,28).
What are the key properties of 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione?
1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 456.52 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-3-oxopiperazin-1-yl)-4-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110152885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).