tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

C122H97Cl4F21N8O9 — CID 123175383

IUPACtert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
SMILESCC(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(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.CCOc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(C)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C34H31ClF4N2O4.C30H25ClF4N2O2.C29H20ClF7N2O.C29H21ClF6N2O2/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;1-3-39-25-15-22(14-24(32)16-25)29(17-20-7-5-4-6-8-20,27-12-11-23(31)18-36-27)37-28(38)21-10-9-19(2)26(13-21)30(33,34)35;1-27(33,34)23-11-18(7-9-24(23)32)26(40)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-38-25)19-12-20(29(35,36)37)14-22(31)13-19;1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h5-17,19H,18,20H2,1-4H3,(H,41,43);4-16,18H,3,17H2,1-2H3,(H,37,38);2-14,16H,15H2,1H3,(H,39,40);2-14,16,27H,15H2,1H3,(H,38,39)/t34-;29-;2*28-/m0000/s1
InChIKeyPSLKETBILZRONI-IMHFWRAFSA-N
MW2359.93 g/mol
LogP31.06
Rot. Bonds33

About tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (PubChem CID 123175383) has the molecular formula C122H97Cl4F21N8O9 and a molecular weight of 2359.93 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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.

Molecular Properties

Compound Nametert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
PubChem CID123175383
Molecular FormulaC122H97Cl4F21N8O9
Molecular Weight2359.93 g/mol
Exact Mass2356.58
IUPAC Nametert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
SMILESCC(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(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.CCOc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(C)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F
InChIInChI=1S/C34H31ClF4N2O4.C30H25ClF4N2O2.C29H20ClF7N2O.C29H21ClF6N2O2/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;1-3-39-25-15-22(14-24(32)16-25)29(17-20-7-5-4-6-8-20,27-12-11-23(31)18-36-27)37-28(38)21-10-9-19(2)26(13-21)30(33,34)35;1-27(33,34)23-11-18(7-9-24(23)32)26(40)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-38-25)19-12-20(29(35,36)37)14-22(31)13-19;1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h5-17,19H,18,20H2,1-4H3,(H,41,43);4-16,18H,3,17H2,1-2H3,(H,37,38);2-14,16H,15H2,1H3,(H,39,40);2-14,16,27H,15H2,1H3,(H,38,39)/t34-;29-;2*28-/m0000/s1
InChIKeyPSLKETBILZRONI-IMHFWRAFSA-N
XLogP31.06
TPSA221.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds33
Heavy Atoms164
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002359.93
LogP ≤ 531.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide with MolForge

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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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide (CID 123175383) is tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide.
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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide 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(C(F)(F)F)c2)c2ccc(Cl)cn2)ccc1F.CCOc1cc(F)cc([C@](Cc2ccccc2)(NC(=O)c2ccc(C)c(C(F)(F)F)c2)c2ccc(Cl)cn2)c1.Cc1ccc(C(=O)N[C@@](Cc2ccccc2)(c2cc(F)cc(OC(F)F)c2)c2ccc(Cl)cn2)cc1C(F)(F)F.
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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
The InChIKey is PSLKETBILZRONI-IMHFWRAFSA-N. The full InChI is InChI=1S/C34H31ClF4N2O4.C30H25ClF4N2O2.C29H20ClF7N2O.C29H21ClF6N2O2/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;1-3-39-25-15-22(14-24(32)16-25)29(17-20-7-5-4-6-8-20,27-12-11-23(31)18-36-27)37-28(38)21-10-9-19(2)26(13-21)30(33,34)35;1-27(33,34)23-11-18(7-9-24(23)32)26(40)39-28(15-17-5-3-2-4-6-17,25-10-8-21(30)16-38-25)19-12-20(29(35,36)37)14-22(31)13-19;1-17-7-8-19(11-24(17)29(34,35)36)26(39)38-28(15-18-5-3-2-4-6-18,25-10-9-21(30)16-37-25)20-12-22(31)14-23(13-20)40-27(32)33/h5-17,19H,18,20H2,1-4H3,(H,41,43);4-16,18H,3,17H2,1-2H3,(H,37,38);2-14,16H,15H2,1H3,(H,39,40);2-14,16,27H,15H2,1H3,(H,38,39)/t34-;29-;2*28-/m0000/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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide?
tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide has a molecular weight of 2359.93 g/mol, XLogP of 31.06, 33 rotatable bonds, 4 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;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide is sourced from PubChem (CID 123175383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).