4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

C23H24FN5O4 — CID 59495817

IUPAC4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1CNC(N)=O
InChIInChI=1S/C23H24FN5O4/c1-13-4-2-3-9-29(13)19-8-6-15(10-16(19)12-26-23(25)32)21-27-20(28-33-21)14-5-7-17(22(30)31)18(24)11-14/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,30,31)(H3,25,26,32)
InChIKeyJSFNHHFVQDHVLB-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.79
Rot. Bonds6

About 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid

4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (PubChem CID 59495817) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
PubChem CID59495817
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid
SMILESCC1CCCCN1c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1CNC(N)=O
InChIInChI=1S/C23H24FN5O4/c1-13-4-2-3-9-29(13)19-8-6-15(10-16(19)12-26-23(25)32)21-27-20(28-33-21)14-5-7-17(22(30)31)18(24)11-14/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,30,31)(H3,25,26,32)
InChIKeyJSFNHHFVQDHVLB-UHFFFAOYSA-N
XLogP3.79
TPSA134.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid (CID 59495817) is 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is CC1CCCCN1c1ccc(-c2nc(-c3ccc(C(=O)O)c(F)c3)no2)cc1CNC(N)=O.
What is the InChIKey of 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
The InChIKey is JSFNHHFVQDHVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-13-4-2-3-9-29(13)19-8-6-15(10-16(19)12-26-23(25)32)21-27-20(28-33-21)14-5-7-17(22(30)31)18(24)11-14/h5-8,10-11,13H,2-4,9,12H2,1H3,(H,30,31)(H3,25,26,32).
What are the key properties of 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid?
4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid has a molecular weight of 453.47 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[(carbamoylamino)methyl]-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 59495817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).