(2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one

C28H37FN4O2 — CID 170613782

IUPAC(2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C28H37FN4O2/c1-18(2)30-24(27(3,4)5)26(34)33-17-9-12-23(33)25-31-28(6,35-32-25)20-15-13-19(14-16-20)21-10-7-8-11-22(21)29/h7-8,10-11,13-16,18,23-24,30H,9,12,17H2,1-6H3,(H,31,32)/t23-,24+,28?/m0/s1
InChIKeyPZISEZRYOPOYKC-BIUYVPHKSA-N
MW480.63 g/mol
LogP5.00
Rot. Bonds6

About (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one

(2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (PubChem CID 170613782) has the molecular formula C28H37FN4O2 and a molecular weight of 480.63 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
PubChem CID170613782
Molecular FormulaC28H37FN4O2
Molecular Weight480.63 g/mol
Exact Mass480.29
IUPAC Name(2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C28H37FN4O2/c1-18(2)30-24(27(3,4)5)26(34)33-17-9-12-23(33)25-31-28(6,35-32-25)20-15-13-19(14-16-20)21-10-7-8-11-22(21)29/h7-8,10-11,13-16,18,23-24,30H,9,12,17H2,1-6H3,(H,31,32)/t23-,24+,28?/m0/s1
InChIKeyPZISEZRYOPOYKC-BIUYVPHKSA-N
XLogP5.00
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (CID 170613782) is (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is CC(C)N[C@H](C(=O)N1CCC[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The InChIKey is PZISEZRYOPOYKC-BIUYVPHKSA-N. The full InChI is InChI=1S/C28H37FN4O2/c1-18(2)30-24(27(3,4)5)26(34)33-17-9-12-23(33)25-31-28(6,35-32-25)20-15-13-19(14-16-20)21-10-7-8-11-22(21)29/h7-8,10-11,13-16,18,23-24,30H,9,12,17H2,1-6H3,(H,31,32)/t23-,24+,28?/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
(2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one has a molecular weight of 480.63 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 170613782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).