[4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate

C109H116F11N5O8S2 — CID 157201702

About [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate

[4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate (PubChem CID 157201702) has the molecular formula C109H116F11N5O8S2 and a molecular weight of 1897.27 g/mol. Its IUPAC name is [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate.

Molecular Properties

• Compound Name: [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate
• PubChem CID: 157201702
• Molecular Formula: C109H116F11N5O8S2
• Molecular Weight: 1897.27 g/mol
• Exact Mass: 1895.81
• IUPAC Name: [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate
• SMILES: CC(C)c1ccc(CCCCCN(Cc2ccc(OC=O)cc2)Cc2cc(F)cc(F)c2)cc1.CSc1ccc(CN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CSCCCN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C29H33F2NO2.C28H30F3NO2S.C27H29F3N2O2.C25H24F3NO2S/c1-22(2)26-11-7-23(8-12-26)6-4-3-5-15-32(20-25-16-27(30)18-28(31)17-25)19-24-9-13-29(14-10-24)34-21-33;1-21-4-6-24(7-5-21)19-35-13-3-12-32(17-23-8-10-27(11-9-23)34-20-33)18-25-14-22(2)15-26(16-25)28(29,30)31;1-20-3-5-22(6-4-20)16-31-11-12-32(17-23-7-9-26(10-8-23)34-19-33)18-24-13-21(2)14-25(15-24)27(28,29)30;1-18-11-21(13-22(12-18)25(26,27)28)16-29(15-20-5-9-24(32-2)10-6-20)14-19-3-7-23(8-4-19)31-17-30/h7-14,16-18,21-22H,3-6,15,19-20H2,1-2H3;4-11,14-16,20H,3,12-13,17-19H2,1-2H3;3-10,13-15,19,31H,11-12,16-18H2,1-2H3;3-13,17H,14-16H2,1-2H3
• InChIKey: AQWGJHZLYYTIEY-UHFFFAOYSA-N
• XLogP: 26.34
• TPSA: 130.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 45
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1897.27
LogP ≤ 5	26.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

The IUPAC name of [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate (CID 157201702) is [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate.

What is the SMILES notation for [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

The canonical SMILES for [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate is CC(C)c1ccc(CCCCCN(Cc2ccc(OC=O)cc2)Cc2cc(F)cc(F)c2)cc1.CSc1ccc(CN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CSCCCN(Cc2ccc(OC=O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.

What is the InChIKey of [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

The InChIKey is AQWGJHZLYYTIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2NO2.C28H30F3NO2S.C27H29F3N2O2.C25H24F3NO2S/c1-22(2)26-11-7-23(8-12-26)6-4-3-5-15-32(20-25-16-27(30)18-28(31)17-25)19-24-9-13-29(14-10-24)34-21-33;1-21-4-6-24(7-5-21)19-35-13-3-12-32(17-23-8-10-27(11-9-23)34-20-33)18-25-14-22(2)15-26(16-25)28(29,30)31;1-20-3-5-22(6-4-20)16-31-11-12-32(17-23-7-9-26(10-8-23)34-19-33)18-24-13-21(2)14-25(15-24)27(28,29)30;1-18-11-21(13-22(12-18)25(26,27)28)16-29(15-20-5-9-24(32-2)10-6-20)14-19-3-7-23(8-4-19)31-17-30/h7-14,16-18,21-22H,3-6,15,19-20H2,1-2H3;4-11,14-16,20H,3,12-13,17-19H2,1-2H3;3-10,13-15,19,31H,11-12,16-18H2,1-2H3;3-13,17H,14-16H2,1-2H3.

What are the key properties of [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate?

[4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate has a molecular weight of 1897.27 g/mol, XLogP of 26.34, 45 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3,5-difluorophenyl)methyl-[5-(4-propan-2-ylphenyl)pentyl]amino]methyl]phenyl] formate;[4-[[2-[(4-methylphenyl)methylamino]ethyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[3-[(4-methylphenyl)methylsulfanyl]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate is sourced from PubChem (CID 157201702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).