N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate

C134H118F33N13O12 — CID 158932651

About N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate

N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate (PubChem CID 158932651) has the molecular formula C134H118F33N13O12 and a molecular weight of 2729.43 g/mol. Its IUPAC name is N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate
• PubChem CID: 158932651
• Molecular Formula: C134H118F33N13O12
• Molecular Weight: 2729.43 g/mol
• Exact Mass: 2727.85
• IUPAC Name: N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate
• SMILES: C=C(CCCCCc1ccc(C[C@@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)cc1)OCC.COC(=O)CCCNC(=O)c1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(C)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.O=C(NCCC1=NCN=N1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=C(NCCCCCC1=NCN=N1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1
• InChI: InChI=1S/C40H34F13NO3.C37H32F8N2O5.C30H29F6N5O2.C27H23F6N5O2/c1-3-56-23(2)7-5-4-6-8-24-9-11-25(12-10-24)22-37(27-14-16-34(43)32(20-27)39(49,50)51,28-18-29(41)21-30(19-28)57-40(52,53)36(44)45)54-35(55)26-13-15-33(42)31(17-26)38(46,47)48;1-22-10-11-25(17-30(22)36(41,42)43)33(50)47-35(21-23-7-4-3-5-8-23,27-18-28(38)20-29(19-27)52-37(44,45)34(39)40)26-14-12-24(13-15-26)32(49)46-16-6-9-31(48)51-2;31-23-12-10-21(11-13-23)29(18-20-7-3-1-4-8-20,22-15-24(32)17-25(16-22)43-30(35,36)27(33)34)40-28(42)37-14-6-2-5-9-26-38-19-39-41-26;28-20-8-6-18(7-9-20)26(15-17-4-2-1-3-5-17,37-25(39)34-11-10-23-35-16-36-38-23)19-12-21(29)14-22(13-19)40-27(32,33)24(30)31/h9-21,36H,2-8,22H2,1H3,(H,54,55);3-5,7-8,10-15,17-20,34H,6,9,16,21H2,1-2H3,(H,46,49)(H,47,50);1,3-4,7-8,10-13,15-17,27H,2,5-6,9,14,18-19H2,(H2,37,40,42);1-9,12-14,24H,10-11,15-16H2,(H2,34,37,39)/t37-;35-;29-;26-/m0111/s1
• InChIKey: JJGJLIAKPXPJPH-YZDQWMNNSA-N
• XLogP: 33.50
• TPSA: 316.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 56
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2729.43
LogP ≤ 5	33.50
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate?

The IUPAC name of N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate (CID 158932651) is N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate.

What is the SMILES notation for N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate?

The canonical SMILES for N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate is C=C(CCCCCc1ccc(C[C@@](NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(F)c(C(F)(F)F)c2)cc1)OCC.COC(=O)CCCNC(=O)c1ccc([C@@](Cc2ccccc2)(NC(=O)c2ccc(C)c(C(F)(F)F)c2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1.O=C(NCCC1=NCN=N1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.O=C(NCCCCCC1=NCN=N1)N[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1.

What is the InChIKey of N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate?

The InChIKey is JJGJLIAKPXPJPH-YZDQWMNNSA-N. The full InChI is InChI=1S/C40H34F13NO3.C37H32F8N2O5.C30H29F6N5O2.C27H23F6N5O2/c1-3-56-23(2)7-5-4-6-8-24-9-11-25(12-10-24)22-37(27-14-16-34(43)32(20-27)39(49,50)51,28-18-29(41)21-30(19-28)57-40(52,53)36(44)45)54-35(55)26-13-15-33(42)31(17-26)38(46,47)48;1-22-10-11-25(17-30(22)36(41,42)43)33(50)47-35(21-23-7-4-3-5-8-23,27-18-28(38)20-29(19-27)52-37(44,45)34(39)40)26-14-12-24(13-15-26)32(49)46-16-6-9-31(48)51-2;31-23-12-10-21(11-13-23)29(18-20-7-3-1-4-8-20,22-15-24(32)17-25(16-22)43-30(35,36)27(33)34)40-28(42)37-14-6-2-5-9-26-38-19-39-41-26;28-20-8-6-18(7-9-20)26(15-17-4-2-1-3-5-17,37-25(39)34-11-10-23-35-16-36-38-23)19-12-21(29)14-22(13-19)40-27(32,33)24(30)31/h9-21,36H,2-8,22H2,1H3,(H,54,55);3-5,7-8,10-15,17-20,34H,6,9,16,21H2,1-2H3,(H,46,49)(H,47,50);1,3-4,7-8,10-13,15-17,27H,2,5-6,9,14,18-19H2,(H2,37,40,42);1-9,12-14,24H,10-11,15-16H2,(H2,34,37,39)/t37-;35-;29-;26-/m0111/s1.

What are the key properties of N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate?

N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate has a molecular weight of 2729.43 g/mol, XLogP of 33.50, 56 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[4-(6-ethoxyhept-6-enyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[2-(3H-1,2,4-triazol-5-yl)ethyl]urea;1-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-[5-(3H-1,2,4-triazol-5-yl)pentyl]urea;methyl 4-[[4-[(1R)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]-2-phenylethyl]benzoyl]amino]butanoate is sourced from PubChem (CID 158932651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).