N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane

C129H103Cl3F37N7O8 — CID 159800955

About N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane

N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane (PubChem CID 159800955) has the molecular formula C129H103Cl3F37N7O8 and a molecular weight of 2688.57 g/mol. Its IUPAC name is N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane.

Molecular Properties

• Compound Name: N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane
• PubChem CID: 159800955
• Molecular Formula: C129H103Cl3F37N7O8
• Molecular Weight: 2688.57 g/mol
• Exact Mass: 2685.63
• IUPAC Name: N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane
• SMILES: C.C.C.C.CCOC(=O)CCCCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.Cc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cn1.O=C(N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1)c1ccc(F)c(C(F)(F)F)c1.O=C(N[C@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C38H33ClF9NO5.C29H17ClF10N2O.C29H20ClF7N2O.C29H17F11N2O.4CH4/c1-2-52-34(51)6-4-3-5-15-53-28-11-7-23(8-12-28)20-36(33-14-10-26(39)22-49-33,21-32(50)24-9-13-31(41)30(16-24)37(44,45)46)25-17-27(40)19-29(18-25)54-38(47,48)35(42)43;30-19-8-11-24(41-15-19)26(14-16-4-2-1-3-5-16,21-13-18(27(32,33)34)7-9-20(21)28(35,36)37)42-25(43)17-6-10-23(31)22(12-17)29(38,39)40;1-17-21(8-5-9-22(17)28(32,33)34)27(15-18-6-3-2-4-7-18,25-13-11-20(30)16-38-25)39-26(40)19-10-12-24(31)23(14-19)29(35,36)37;30-21-12-19(11-20(13-21)28(35,36)37)26(14-16-4-2-1-3-5-16,24-9-7-18(15-41-24)27(32,33)34)42-25(43)17-6-8-23(31)22(10-17)29(38,39)40;;;;/h7-14,16-19,22,35H,2-6,15,20-21H2,1H3;1-13,15H,14H2,(H,42,43);2-14,16H,15H2,1H3,(H,39,40);1-13,15H,14H2,(H,42,43);4*1H4/t36-;26-;27-;26-;;;;/m0001..../s1
• InChIKey: NJTXKSBSGAEEKW-HEXNVDFSSA-N
• XLogP: 38.43
• TPSA: 200.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2688.57
LogP ≤ 5	38.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane?

The IUPAC name of N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane (CID 159800955) is N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane.

What is the SMILES notation for N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane?

The canonical SMILES for N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane is C.C.C.C.CCOC(=O)CCCCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(F)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.Cc1c(C(F)(F)F)cccc1[C@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)c1ccc(Cl)cn1.O=C(N[C@](Cc1ccccc1)(c1cc(F)cc(C(F)(F)F)c1)c1ccc(C(F)(F)F)cn1)c1ccc(F)c(C(F)(F)F)c1.O=C(N[C@](Cc1ccccc1)(c1ccc(Cl)cn1)c1cc(C(F)(F)F)ccc1C(F)(F)F)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane?

The InChIKey is NJTXKSBSGAEEKW-HEXNVDFSSA-N. The full InChI is InChI=1S/C38H33ClF9NO5.C29H17ClF10N2O.C29H20ClF7N2O.C29H17F11N2O.4CH4/c1-2-52-34(51)6-4-3-5-15-53-28-11-7-23(8-12-28)20-36(33-14-10-26(39)22-49-33,21-32(50)24-9-13-31(41)30(16-24)37(44,45)46)25-17-27(40)19-29(18-25)54-38(47,48)35(42)43;30-19-8-11-24(41-15-19)26(14-16-4-2-1-3-5-16,21-13-18(27(32,33)34)7-9-20(21)28(35,36)37)42-25(43)17-6-10-23(31)22(12-17)29(38,39)40;1-17-21(8-5-9-22(17)28(32,33)34)27(15-18-6-3-2-4-7-18,25-13-11-20(30)16-38-25)39-26(40)19-10-12-24(31)23(14-19)29(35,36)37;30-21-12-19(11-20(13-21)28(35,36)37)26(14-16-4-2-1-3-5-16,24-9-7-18(15-41-24)27(32,33)34)42-25(43)17-6-8-23(31)22(10-17)29(38,39)40;;;;/h7-14,16-19,22,35H,2-6,15,20-21H2,1H3;1-13,15H,14H2,(H,42,43);2-14,16H,15H2,1H3,(H,39,40);1-13,15H,14H2,(H,42,43);4*1H4/t36-;26-;27-;26-;;;;/m0001..../s1.

What are the key properties of N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane?

N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane has a molecular weight of 2688.57 g/mol, XLogP of 38.43, 36 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]-1-(5-chloro-2-pyridinyl)-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[2-methyl-3-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;ethyl 6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]-4-oxobutyl]phenoxy]hexanoate;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide;methane is sourced from PubChem (CID 159800955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).