tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide

C122H93Cl2F26N7O11 — CID 123588712

About tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 123588712) has the molecular formula C122H93Cl2F26N7O11 and a molecular weight of 2397.98 g/mol. Its IUPAC name is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 123588712
• Molecular Formula: C122H93Cl2F26N7O11
• Molecular Weight: 2397.98 g/mol
• Exact Mass: 2395.59
• IUPAC Name: tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)c1.CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OCC(=O)O)c2)c2ccc(Cl)cn2)ccc1F.Cc1ccc(C(Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)o1.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
• InChI: InChI=1S/C34H31ClF4N2O4.C30H23ClF4N2O4.C29H17F11N2O.C29H22F7NO2/c1-32(2,3)45-30(42)20-44-26-16-23(15-25(36)17-26)34(18-21-8-6-5-7-9-21,29-13-11-24(35)19-40-29)41-31(43)22-10-12-28(37)27(14-22)33(4,38)39;1-29(34,35)24-11-19(7-9-25(24)33)28(40)37-30(15-18-5-3-2-4-6-18,26-10-8-21(31)16-36-26)20-12-22(32)14-23(13-20)41-17-27(38)39;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;1-17-8-11-25(39-17)28(16-18-6-4-3-5-7-18,20-13-21(29(34,35)36)15-22(30)14-20)37-26(38)19-9-10-24(31)23(12-19)27(2,32)33/h5-17,19H,18,20H2,1-4H3,(H,41,43);2-14,16H,15,17H2,1H3,(H,37,40)(H,38,39);1-13,15H,14H2,(H,42,43);3-15H,16H2,1-2H3,(H,37,38)/t34-;30-;26-;/m001./s1
• InChIKey: VTPGMPANKYFXFP-MVBNORLUSA-N
• XLogP: 30.51
• TPSA: 250.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2397.98
LogP ≤ 5	30.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide (CID 123588712) is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide is CC(C)(C)OC(=O)COc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2ccc(Cl)cn2)c1.CC(F)(F)c1cc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OCC(=O)O)c2)c2ccc(Cl)cn2)ccc1F.Cc1ccc(C(Cc2ccccc2)(NC(=O)c2ccc(F)c(C(C)(F)F)c2)c2cc(F)cc(C(F)(F)F)c2)o1.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.

What is the InChIKey of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VTPGMPANKYFXFP-MVBNORLUSA-N. The full InChI is InChI=1S/C34H31ClF4N2O4.C30H23ClF4N2O4.C29H17F11N2O.C29H22F7NO2/c1-32(2,3)45-30(42)20-44-26-16-23(15-25(36)17-26)34(18-21-8-6-5-7-9-21,29-13-11-24(35)19-40-29)41-31(43)22-10-12-28(37)27(14-22)33(4,38)39;1-29(34,35)24-11-19(7-9-25(24)33)28(40)37-30(15-18-5-3-2-4-6-18,26-10-8-21(31)16-36-26)20-12-22(32)14-23(13-20)41-17-27(38)39;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;1-17-8-11-25(39-17)28(16-18-6-4-3-5-7-18,20-13-21(29(34,35)36)15-22(30)14-20)37-26(38)19-9-10-24(31)23(12-19)27(2,32)33/h5-17,19H,18,20H2,1-4H3,(H,41,43);2-14,16H,15,17H2,1H3,(H,37,40)(H,38,39);1-13,15H,14H2,(H,42,43);3-15H,16H2,1-2H3,(H,37,38)/t34-;30-;26-;/m001./s1.

What are the key properties of tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide?

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2397.98 g/mol, XLogP of 30.51, 33 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;3-(1,1-difluoroethyl)-4-fluoro-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methylfuran-2-yl)-2-phenylethyl]benzamide;4-fluoro-N-[(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-1-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 123588712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).