1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

C24H23F2N3O3 — CID 11604577

IUPAC1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIInChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m0/s1
InChIKeyQIPIWIXFCSCVEI-IBGZPJMESA-N
MW439.46 g/mol
LogP4.82
Rot. Bonds6

About 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 11604577) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID11604577
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1
InChIInChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m0/s1
InChIKeyQIPIWIXFCSCVEI-IBGZPJMESA-N
XLogP4.82
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 11604577) is 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is O=C(O)C1CN(Cc2ccc(-c3noc(-c4ccc([C@H]5CCC(F)(F)C5)cc4)n3)cc2)C1.
What is the InChIKey of 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is QIPIWIXFCSCVEI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23F2N3O3/c25-24(26)10-9-19(11-24)16-5-7-18(8-6-16)22-27-21(28-32-22)17-3-1-15(2-4-17)12-29-13-20(14-29)23(30)31/h1-8,19-20H,9-14H2,(H,30,31)/t19-/m0/s1.
What are the key properties of 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 439.46 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[5-[4-[(1S)-3,3-difluorocyclopentyl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 11604577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).