cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane

C115H105F29N4O15 — CID 161009373

About cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane

cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane (PubChem CID 161009373) has the molecular formula C115H105F29N4O15 and a molecular weight of 2334.06 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane.

Molecular Properties

• Compound Name: cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane
• PubChem CID: 161009373
• Molecular Formula: C115H105F29N4O15
• Molecular Weight: 2334.06 g/mol
• Exact Mass: 2332.71
• IUPAC Name: cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane
• SMILES: C.C.C.COC(=O)[C@@H]1CCCC[C@H]1COc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)[C@H]1CCC[C@@H](COc2ccc(CC(NC(=O)c3ccc(F)c(C(F)(F)F)c3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)cc2)C1.O=C(N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/2C39H33F10NO6.C34H27F9N2O3.3CH4/c1-53-35(52)26-6-2-5-24(17-26)22-54-29-14-11-23(12-15-29)21-36(27-7-3-9-30(19-27)55-38(44,45)46,28-8-4-10-31(20-28)56-39(47,48)49)50-34(51)25-13-16-33(40)32(18-25)37(41,42)43;1-53-35(52)31-11-3-2-6-25(31)22-54-28-15-12-23(13-16-28)21-36(26-7-4-9-29(19-26)55-38(44,45)46,27-8-5-10-30(20-27)56-39(47,48)49)50-34(51)24-14-17-33(40)32(18-24)37(41,42)43;35-25-16-24(17-27(19-25)48-34(42,43)31(37)38)32(20-21-4-2-1-3-5-21,23-8-11-29(36)28(18-23)33(39,40)41)44-30(46)22-6-9-26(10-7-22)45-12-14-47-15-13-45;;;/h3-4,7-16,18-20,24,26H,2,5-6,17,21-22H2,1H3,(H,50,51);4-5,7-10,12-20,25,31H,2-3,6,11,21-22H2,1H3,(H,50,51);1-11,16-19,31H,12-15,20H2,(H,44,46);3*1H4/t24-,26+;25-,31+;32-;;;/m100.../s1
• InChIKey: TWXWAZMRLLUMIB-HFEPNBNPSA-N
• XLogP: 29.71
• TPSA: 216.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2334.06
LogP ≤ 5	29.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane?

The IUPAC name of cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane (CID 161009373) is cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane.

What is the SMILES notation for cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane?

The canonical SMILES for cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane is C.C.C.COC(=O)[C@@H]1CCCC[C@H]1COc1ccc(CC(NC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cccc(OC(F)(F)F)c2)c2cccc(OC(F)(F)F)c2)cc1.COC(=O)[C@H]1CCC[C@@H](COc2ccc(CC(NC(=O)c3ccc(F)c(C(F)(F)F)c3)(c3cccc(OC(F)(F)F)c3)c3cccc(OC(F)(F)F)c3)cc2)C1.O=C(N[C@](Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(F)c(C(F)(F)F)c1)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane?

The InChIKey is TWXWAZMRLLUMIB-HFEPNBNPSA-N. The full InChI is InChI=1S/2C39H33F10NO6.C34H27F9N2O3.3CH4/c1-53-35(52)26-6-2-5-24(17-26)22-54-29-14-11-23(12-15-29)21-36(27-7-3-9-30(19-27)55-38(44,45)46,28-8-4-10-31(20-28)56-39(47,48)49)50-34(51)25-13-16-33(40)32(18-25)37(41,42)43;1-53-35(52)31-11-3-2-6-25(31)22-54-28-15-12-23(13-16-28)21-36(26-7-4-9-29(19-26)55-38(44,45)46,27-8-5-10-30(20-27)56-39(47,48)49)50-34(51)24-14-17-33(40)32(18-24)37(41,42)43;35-25-16-24(17-27(19-25)48-34(42,43)31(37)38)32(20-21-4-2-1-3-5-21,23-8-11-29(36)28(18-23)33(39,40)41)44-30(46)22-6-9-26(10-7-22)45-12-14-47-15-13-45;;;/h3-4,7-16,18-20,24,26H,2,5-6,17,21-22H2,1H3,(H,50,51);4-5,7-10,12-20,25,31H,2-3,6,11,21-22H2,1H3,(H,50,51);1-11,16-19,31H,12-15,20H2,(H,44,46);3*1H4/t24-,26+;25-,31+;32-;;;/m100.../s1.

What are the key properties of cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane?

cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane has a molecular weight of 2334.06 g/mol, XLogP of 29.71, 34 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2R)-2-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;cis-methyl (1S,3R)-3-[[4-[2-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-2,2-bis[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]methyl]cyclohexane-1-carboxylate;N-[(1S)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-morpholin-4-ylbenzamide;methane is sourced from PubChem (CID 161009373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).