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

C28H37FN4O3 — CID 176934141

IUPAC(2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C28H37FN4O3/c1-17(2)30-24(27(3,4)5)26(35)33-16-20(34)15-23(33)25-31-28(6,36-32-25)19-13-11-18(12-14-19)21-9-7-8-10-22(21)29/h7-14,17,20,23-24,30,34H,15-16H2,1-6H3,(H,31,32)/t20-,23?,24-,28?/m1/s1
InChIKeyYXPIDOTVCFWPTG-VVCRAELRSA-N
MW496.63 g/mol
LogP3.97
Rot. Bonds6

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

(2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (PubChem CID 176934141) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
PubChem CID176934141
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name(2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C
InChIInChI=1S/C28H37FN4O3/c1-17(2)30-24(27(3,4)5)26(35)33-16-20(34)15-23(33)25-31-28(6,36-32-25)19-13-11-18(12-14-19)21-9-7-8-10-22(21)29/h7-14,17,20,23-24,30,34H,15-16H2,1-6H3,(H,31,32)/t20-,23?,24-,28?/m1/s1
InChIKeyYXPIDOTVCFWPTG-VVCRAELRSA-N
XLogP3.97
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-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-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (CID 176934141) is (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is CC(C)N[C@H](C(=O)N1C[C@H](O)CC1C1=NC(C)(c2ccc(-c3ccccc3F)cc2)ON1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The InChIKey is YXPIDOTVCFWPTG-VVCRAELRSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-17(2)30-24(27(3,4)5)26(35)33-16-20(34)15-23(33)25-31-28(6,36-32-25)19-13-11-18(12-14-19)21-9-7-8-10-22(21)29/h7-14,17,20,23-24,30,34H,15-16H2,1-6H3,(H,31,32)/t20-,23?,24-,28?/m1/s1.
What are the key properties of (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
(2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one has a molecular weight of 496.63 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4R)-2-[5-[4-(2-fluorophenyl)phenyl]-5-methyl-2H-1,2,4-oxadiazol-3-yl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 176934141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).