1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone

C23H37FN4O3 — CID 11247589

IUPAC1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone
SMILESCC(C)(CC1CCCCC1)NCC(=O)N1C[C@@H](F)CC1C(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C23H37FN4O3/c1-22(2,3)21-26-20(27-31-21)19(30)17-11-16(24)14-28(17)18(29)13-25-23(4,5)12-15-9-7-6-8-10-15/h15-17,25H,6-14H2,1-5H3/t16-,17?/m0/s1
InChIKeyRJQLAZOXPADHNK-BHWOMJMDSA-N
MW436.57 g/mol
LogP3.83
Rot. Bonds7

About 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone

1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone (PubChem CID 11247589) has the molecular formula C23H37FN4O3 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone
PubChem CID11247589
Molecular FormulaC23H37FN4O3
Molecular Weight436.57 g/mol
Exact Mass436.28
IUPAC Name1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone
SMILESCC(C)(CC1CCCCC1)NCC(=O)N1C[C@@H](F)CC1C(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C23H37FN4O3/c1-22(2,3)21-26-20(27-31-21)19(30)17-11-16(24)14-28(17)18(29)13-25-23(4,5)12-15-9-7-6-8-10-15/h15-17,25H,6-14H2,1-5H3/t16-,17?/m0/s1
InChIKeyRJQLAZOXPADHNK-BHWOMJMDSA-N
XLogP3.83
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone?
The IUPAC name of 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone (CID 11247589) is 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone.
What is the SMILES notation for 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone?
The canonical SMILES for 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone is CC(C)(CC1CCCCC1)NCC(=O)N1C[C@@H](F)CC1C(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone?
The InChIKey is RJQLAZOXPADHNK-BHWOMJMDSA-N. The full InChI is InChI=1S/C23H37FN4O3/c1-22(2,3)21-26-20(27-31-21)19(30)17-11-16(24)14-28(17)18(29)13-25-23(4,5)12-15-9-7-6-8-10-15/h15-17,25H,6-14H2,1-5H3/t16-,17?/m0/s1.
What are the key properties of 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone?
1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone has a molecular weight of 436.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-(5-tert-butyl-1,2,4-oxadiazole-3-carbonyl)-4-fluoropyrrolidin-1-yl]-2-[(1-cyclohexyl-2-methylpropan-2-yl)amino]ethanone is sourced from PubChem (CID 11247589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).