N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

C20H27FN4O4S — CID 164629314

IUPACN-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
SMILESCC(=O)N(CCc1noc(C(C)C)n1)[C@H]1CCN(S(=O)(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C20H27FN4O4S/c1-14(2)20-22-19(23-29-20)8-10-25(15(3)26)18-7-9-24(12-18)30(27,28)13-16-5-4-6-17(21)11-16/h4-6,11,14,18H,7-10,12-13H2,1-3H3/t18-/m0/s1
InChIKeyVNKWUVCMRQVFSF-SFHVURJKSA-N
MW438.53 g/mol
LogP2.33
Rot. Bonds8

About N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide (PubChem CID 164629314) has the molecular formula C20H27FN4O4S and a molecular weight of 438.53 g/mol. Its IUPAC name is N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
PubChem CID164629314
Molecular FormulaC20H27FN4O4S
Molecular Weight438.53 g/mol
Exact Mass438.17
IUPAC NameN-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide
SMILESCC(=O)N(CCc1noc(C(C)C)n1)[C@H]1CCN(S(=O)(=O)Cc2cccc(F)c2)C1
InChIInChI=1S/C20H27FN4O4S/c1-14(2)20-22-19(23-29-20)8-10-25(15(3)26)18-7-9-24(12-18)30(27,28)13-16-5-4-6-17(21)11-16/h4-6,11,14,18H,7-10,12-13H2,1-3H3/t18-/m0/s1
InChIKeyVNKWUVCMRQVFSF-SFHVURJKSA-N
XLogP2.33
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide?
The IUPAC name of N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide (CID 164629314) is N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide.
What is the SMILES notation for N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide?
The canonical SMILES for N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide is CC(=O)N(CCc1noc(C(C)C)n1)[C@H]1CCN(S(=O)(=O)Cc2cccc(F)c2)C1.
What is the InChIKey of N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide?
The InChIKey is VNKWUVCMRQVFSF-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27FN4O4S/c1-14(2)20-22-19(23-29-20)8-10-25(15(3)26)18-7-9-24(12-18)30(27,28)13-16-5-4-6-17(21)11-16/h4-6,11,14,18H,7-10,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide?
N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide has a molecular weight of 438.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[(3-fluorophenyl)methylsulfonyl]pyrrolidin-3-yl]-N-[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)ethyl]acetamide is sourced from PubChem (CID 164629314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).