3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate

C47H51Cl2FN6O10 — CID 159266668

About 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate

3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate (PubChem CID 159266668) has the molecular formula C47H51Cl2FN6O10 and a molecular weight of 949.86 g/mol. Its IUPAC name is 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate
• PubChem CID: 159266668
• Molecular Formula: C47H51Cl2FN6O10
• Molecular Weight: 949.86 g/mol
• Exact Mass: 948.30
• IUPAC Name: 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate
• SMILES: CC(C)Oc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1Cl.CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(O)(C(=O)O)C4)cc3)n2)cc1Cl.COC(=O)C1(O)CC[C@H](N)C1
• InChI: InChI=1S/C23H24ClN3O5.C17H14ClFN2O2.C7H13NO3/c1-13(2)31-19-8-5-15(11-18(19)24)20-26-21(32-27-20)14-3-6-16(7-4-14)25-17-9-10-23(30,12-17)22(28)29;1-10(2)22-15-8-5-12(9-14(15)18)16-20-17(23-21-16)11-3-6-13(19)7-4-11;1-11-6(9)7(10)3-2-5(8)4-7/h3-8,11,13,17,25,30H,9-10,12H2,1-2H3,(H,28,29);3-10H,1-2H3;5,10H,2-4,8H2,1H3/t;;5-,7?/m..0/s1
• InChIKey: KXERGBMNAXLRRY-UVOKRZBCSA-N
• XLogP: 9.01
• TPSA: 238.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.86
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate?

The IUPAC name of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate (CID 159266668) is 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate.

What is the SMILES notation for 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate?

The canonical SMILES for 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate is CC(C)Oc1ccc(-c2noc(-c3ccc(F)cc3)n2)cc1Cl.CC(C)Oc1ccc(-c2noc(-c3ccc(NC4CCC(O)(C(=O)O)C4)cc3)n2)cc1Cl.COC(=O)C1(O)CC[C@H](N)C1.

What is the InChIKey of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate?

The InChIKey is KXERGBMNAXLRRY-UVOKRZBCSA-N. The full InChI is InChI=1S/C23H24ClN3O5.C17H14ClFN2O2.C7H13NO3/c1-13(2)31-19-8-5-15(11-18(19)24)20-26-21(32-27-20)14-3-6-16(7-4-14)25-17-9-10-23(30,12-17)22(28)29;1-10(2)22-15-8-5-12(9-14(15)18)16-20-17(23-21-16)11-3-6-13(19)7-4-11;1-11-6(9)7(10)3-2-5(8)4-7/h3-8,11,13,17,25,30H,9-10,12H2,1-2H3,(H,28,29);3-10H,1-2H3;5,10H,2-4,8H2,1H3/t;;5-,7?/m..0/s1.

What are the key properties of 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate?

3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate has a molecular weight of 949.86 g/mol, XLogP of 9.01, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-4-propan-2-yloxyphenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole;3-[4-[3-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]anilino]-1-hydroxycyclopentane-1-carboxylic acid;methyl (3S)-3-amino-1-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 159266668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).