N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one

C116H118Cl5F8N9O16S — CID 158988622

About N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one

N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one (PubChem CID 158988622) has the molecular formula C116H118Cl5F8N9O16S and a molecular weight of 2255.58 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one
• PubChem CID: 158988622
• Molecular Formula: C116H118Cl5F8N9O16S
• Molecular Weight: 2255.58 g/mol
• Exact Mass: 2251.67
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one
• SMILES: CC(C)(C)c1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1.CC(F)Oc1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1.Cc1cc(OCC(=O)CC23CC(C(=O)CCc4ccc(SC(F)(F)F)cc4)(C2)C3)ccc1Cl.Cc1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1.Cc1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)nc1
• InChI: InChI=1S/C25H24ClF3O3S.C25H28ClFN2O3.C23H23ClF2N2O4.C22H22ClFN2O3.C21H21ClFN3O3/c1-16-10-19(5-8-21(16)26)32-12-18(30)11-23-13-24(14-23,15-23)22(31)9-4-17-2-6-20(7-3-17)33-25(27,28)29;1-23(2,3)17-6-4-16(5-7-17)11-28-22(31)24-13-25(14-24,15-24)29-21(30)12-32-18-8-9-19(26)20(27)10-18;1-14(25)32-16-4-2-15(3-5-16)9-27-21(30)22-11-23(12-22,13-22)28-20(29)10-31-17-6-7-18(24)19(26)8-17;1-14-2-4-15(5-3-14)9-25-20(28)21-11-22(12-21,13-21)26-19(27)10-29-16-6-7-17(23)18(24)8-16;1-13-2-3-14(24-7-13)8-25-19(28)20-10-21(11-20,12-20)26-18(27)9-29-15-4-5-16(22)17(23)6-15/h2-3,5-8,10H,4,9,11-15H2,1H3;4-10H,11-15H2,1-3H3,(H,28,31)(H,29,30);2-8,14H,9-13H2,1H3,(H,27,30)(H,28,29);2-8H,9-13H2,1H3,(H,25,28)(H,26,27);2-7H,8-12H2,1H3,(H,25,28)(H,26,27)
• InChIKey: JPWQOFZXAQRTHU-UHFFFAOYSA-N
• XLogP: 21.83
• TPSA: 335.21 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2255.58
LogP ≤ 5	21.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one (CID 158988622) is N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one is CC(C)(C)c1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1.CC(F)Oc1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1.Cc1cc(OCC(=O)CC23CC(C(=O)CCc4ccc(SC(F)(F)F)cc4)(C2)C3)ccc1Cl.Cc1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)cc1.Cc1ccc(CNC(=O)C23CC(NC(=O)COc4ccc(Cl)c(F)c4)(C2)C3)nc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one?

The InChIKey is JPWQOFZXAQRTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3O3S.C25H28ClFN2O3.C23H23ClF2N2O4.C22H22ClFN2O3.C21H21ClFN3O3/c1-16-10-19(5-8-21(16)26)32-12-18(30)11-23-13-24(14-23,15-23)22(31)9-4-17-2-6-20(7-3-17)33-25(27,28)29;1-23(2,3)17-6-4-16(5-7-17)11-28-22(31)24-13-25(14-24,15-24)29-21(30)12-32-18-8-9-19(26)20(27)10-18;1-14(25)32-16-4-2-15(3-5-16)9-27-21(30)22-11-23(12-22,13-22)28-20(29)10-31-17-6-7-18(24)19(26)8-17;1-14-2-4-15(5-3-14)9-25-20(28)21-11-22(12-21,13-21)26-19(27)10-29-16-6-7-17(23)18(24)8-16;1-13-2-3-14(24-7-13)8-25-19(28)20-10-21(11-20,12-20)26-18(27)9-29-15-4-5-16(22)17(23)6-15/h2-3,5-8,10H,4,9,11-15H2,1H3;4-10H,11-15H2,1-3H3,(H,28,31)(H,29,30);2-8,14H,9-13H2,1H3,(H,27,30)(H,28,29);2-8H,9-13H2,1H3,(H,25,28)(H,26,27);2-7H,8-12H2,1H3,(H,25,28)(H,26,27).

What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one?

N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one has a molecular weight of 2255.58 g/mol, XLogP of 21.83, 40 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(1-fluoroethoxy)phenyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-methylphenyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide;1-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-one is sourced from PubChem (CID 158988622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).