[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C20H25FN4O5 — CID 67529839

IUPAC[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCc1nnc(-c2cc(F)ccc2OC2CCN(C(=O)[C@@H](NC(=O)O)C(C)C)CC2)o1
InChIInChI=1S/C20H25FN4O5/c1-11(2)17(22-20(27)28)19(26)25-8-6-14(7-9-25)30-16-5-4-13(21)10-15(16)18-24-23-12(3)29-18/h4-5,10-11,14,17,22H,6-9H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyBKAHYTSFHOTNBY-KRWDZBQOSA-N
MW420.44 g/mol
LogP2.85
Rot. Bonds6

About [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 67529839) has the molecular formula C20H25FN4O5 and a molecular weight of 420.44 g/mol. Its IUPAC name is [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID67529839
Molecular FormulaC20H25FN4O5
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCc1nnc(-c2cc(F)ccc2OC2CCN(C(=O)[C@@H](NC(=O)O)C(C)C)CC2)o1
InChIInChI=1S/C20H25FN4O5/c1-11(2)17(22-20(27)28)19(26)25-8-6-14(7-9-25)30-16-5-4-13(21)10-15(16)18-24-23-12(3)29-18/h4-5,10-11,14,17,22H,6-9H2,1-3H3,(H,27,28)/t17-/m0/s1
InChIKeyBKAHYTSFHOTNBY-KRWDZBQOSA-N
XLogP2.85
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 67529839) is [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is Cc1nnc(-c2cc(F)ccc2OC2CCN(C(=O)[C@@H](NC(=O)O)C(C)C)CC2)o1.
What is the InChIKey of [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is BKAHYTSFHOTNBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25FN4O5/c1-11(2)17(22-20(27)28)19(26)25-8-6-14(7-9-25)30-16-5-4-13(21)10-15(16)18-24-23-12(3)29-18/h4-5,10-11,14,17,22H,6-9H2,1-3H3,(H,27,28)/t17-/m0/s1.
What are the key properties of [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 420.44 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[4-fluoro-2-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 67529839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).