5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

C52H53F9N8O6 — CID 158938745

IUPAC5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESFc1ccc(-c2nc(-c3ccc(N4CCC(F)CC4)c(C(F)(F)F)c3)no2)cc1.N[C@@H]1CC[C@@H](C(=O)O)C1.O=C(O)[C@@H]1CC[C@@H](Nc2ccc(-c3nc(-c4ccc(N5CCC(F)CC5)c(C(F)(F)F)c4)no3)cc2)C1
InChIInChI=1S/C26H26F4N4O3.C20H16F5N3O.C6H11NO2/c27-18-9-11-34(12-10-18)22-8-4-16(14-21(22)26(28,29)30)23-32-24(37-33-23)15-1-5-19(6-2-15)31-20-7-3-17(13-20)25(35)36;21-14-4-1-12(2-5-14)19-26-18(27-29-19)13-3-6-17(16(11-13)20(23,24)25)28-9-7-15(22)8-10-28;7-5-2-1-4(3-5)6(8)9/h1-2,4-6,8,14,17-18,20,31H,3,7,9-13H2,(H,35,36);1-6,11,15H,7-10H2;4-5H,1-3,7H2,(H,8,9)/t17-,20-;;4-,5-/m1.1/s1
InChIKeyJJZDNDGNYBUTKT-QYMQPASCSA-N
MW1057.03 g/mol
LogP11.72
Rot. Bonds10

About 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid

5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (PubChem CID 158938745) has the molecular formula C52H53F9N8O6 and a molecular weight of 1057.03 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
PubChem CID158938745
Molecular FormulaC52H53F9N8O6
Molecular Weight1057.03 g/mol
Exact Mass1056.39
IUPAC Name5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid
SMILESFc1ccc(-c2nc(-c3ccc(N4CCC(F)CC4)c(C(F)(F)F)c3)no2)cc1.N[C@@H]1CC[C@@H](C(=O)O)C1.O=C(O)[C@@H]1CC[C@@H](Nc2ccc(-c3nc(-c4ccc(N5CCC(F)CC5)c(C(F)(F)F)c4)no3)cc2)C1
InChIInChI=1S/C26H26F4N4O3.C20H16F5N3O.C6H11NO2/c27-18-9-11-34(12-10-18)22-8-4-16(14-21(22)26(28,29)30)23-32-24(37-33-23)15-1-5-19(6-2-15)31-20-7-3-17(13-20)25(35)36;21-14-4-1-12(2-5-14)19-26-18(27-29-19)13-3-6-17(16(11-13)20(23,24)25)28-9-7-15(22)8-10-28;7-5-2-1-4(3-5)6(8)9/h1-2,4-6,8,14,17-18,20,31H,3,7,9-13H2,(H,35,36);1-6,11,15H,7-10H2;4-5H,1-3,7H2,(H,8,9)/t17-,20-;;4-,5-/m1.1/s1
InChIKeyJJZDNDGNYBUTKT-QYMQPASCSA-N
XLogP11.72
TPSA196.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001057.03
LogP ≤ 511.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid (CID 158938745) is 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is Fc1ccc(-c2nc(-c3ccc(N4CCC(F)CC4)c(C(F)(F)F)c3)no2)cc1.N[C@@H]1CC[C@@H](C(=O)O)C1.O=C(O)[C@@H]1CC[C@@H](Nc2ccc(-c3nc(-c4ccc(N5CCC(F)CC5)c(C(F)(F)F)c4)no3)cc2)C1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is JJZDNDGNYBUTKT-QYMQPASCSA-N. The full InChI is InChI=1S/C26H26F4N4O3.C20H16F5N3O.C6H11NO2/c27-18-9-11-34(12-10-18)22-8-4-16(14-21(22)26(28,29)30)23-32-24(37-33-23)15-1-5-19(6-2-15)31-20-7-3-17(13-20)25(35)36;21-14-4-1-12(2-5-14)19-26-18(27-29-19)13-3-6-17(16(11-13)20(23,24)25)28-9-7-15(22)8-10-28;7-5-2-1-4(3-5)6(8)9/h1-2,4-6,8,14,17-18,20,31H,3,7,9-13H2,(H,35,36);1-6,11,15H,7-10H2;4-5H,1-3,7H2,(H,8,9)/t17-,20-;;4-,5-/m1.1/s1.
What are the key properties of 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid?
5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 1057.03 g/mol, XLogP of 11.72, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;trans-(1R,3R)-3-aminocyclopentane-1-carboxylic acid;trans-(1R,3R)-3-[4-[3-[4-(4-fluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 158938745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).