(2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one

C27H35FN4O3 — CID 163400915

IUPAC(2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C27H35FN4O3/c1-6-29-23(26(2,3)4)25(34)32-16-19(33)15-22(32)24-30-27(5,35-31-24)18-13-11-17(12-14-18)20-9-7-8-10-21(20)28/h7-14,19,22-23,29,33H,6,15-16H2,1-5H3,(H,30,31)/t19-,22+,23-,27?/m1/s1
InChIKeyNPCNJTIACCBHQU-YNIDZABYSA-N
MW482.60 g/mol
LogP3.58
Rot. Bonds6

About (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one

(2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 163400915) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID163400915
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C27H35FN4O3/c1-6-29-23(26(2,3)4)25(34)32-16-19(33)15-22(32)24-30-27(5,35-31-24)18-13-11-17(12-14-18)20-9-7-8-10-21(20)28/h7-14,19,22-23,29,33H,6,15-16H2,1-5H3,(H,30,31)/t19-,22+,23-,27?/m1/s1
InChIKeyNPCNJTIACCBHQU-YNIDZABYSA-N
XLogP3.58
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 163400915) is (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one is CCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C.
What is the InChIKey of (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is NPCNJTIACCBHQU-YNIDZABYSA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-6-29-23(26(2,3)4)25(34)32-16-19(33)15-22(32)24-30-27(5,35-31-24)18-13-11-17(12-14-18)20-9-7-8-10-21(20)28/h7-14,19,22-23,29,33H,6,15-16H2,1-5H3,(H,30,31)/t19-,22+,23-,27?/m1/s1.
What are the key properties of (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
(2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 482.60 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylamino)-1-[(2S,4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 163400915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).