(2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine

C121H103F27N16O8 — CID 157229609

About (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine

(2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine (PubChem CID 157229609) has the molecular formula C121H103F27N16O8 and a molecular weight of 2422.20 g/mol. Its IUPAC name is (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine.

Molecular Properties

• Compound Name: (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine
• PubChem CID: 157229609
• Molecular Formula: C121H103F27N16O8
• Molecular Weight: 2422.20 g/mol
• Exact Mass: 2420.77
• IUPAC Name: (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine
• SMILES: COc1cc([C@@](Cc2ccccc2)(NC(=O)N2CC(F)(F)C[C@H]2c2nn[nH]n2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.COc1cc([C@@](Cc2ccccc2)(NC(=O)N2C[C@@H](F)C[C@H]2c2nn[nH]n2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2ccc(C(=O)N(C)C)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1C(F)(F)F.N[C@@H](CN[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)Cc1ccccc1
• InChI: InChI=1S/C34H28F8N2O3.C31H28F6N2O.C28H23F7N6O2.C28H24F6N6O2/c1-20-9-10-23(15-28(20)33(38,39)40)29(45)43-32(19-21-7-5-4-6-8-21,24-13-11-22(12-14-24)30(46)44(2)3)25-16-26(35)18-27(17-25)47-34(41,42)31(36)37;32-25-13-11-23(12-14-25)30(19-22-9-5-2-6-10-22,39-20-27(38)15-21-7-3-1-4-8-21)24-16-26(33)18-28(17-24)40-31(36,37)29(34)35;1-43-23-12-17(7-8-21(23)30)27(13-16-5-3-2-4-6-16,18-9-19(28(33,34)35)11-20(29)10-18)36-25(42)41-15-26(31,32)14-22(41)24-37-39-40-38-24;1-42-24-12-17(7-8-22(24)31)27(14-16-5-3-2-4-6-16,18-9-19(28(32,33)34)11-20(29)10-18)35-26(41)40-15-21(30)13-23(40)25-36-38-39-37-25/h4-18,31H,19H2,1-3H3,(H,43,45);1-14,16-18,27,29,39H,15,19-20,38H2;2-12,22H,13-15H2,1H3,(H,36,42)(H,37,38,39,40);2-12,21,23H,13-15H2,1H3,(H,35,41)(H,36,37,38,39)/t32-;27-,30-;22-,27+;21-,23-,27+/m1100/s1
• InChIKey: ATYIESHTKFDVOP-KHWZPOTESA-N
• XLogP: 26.12
• TPSA: 297.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2422.20
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	7
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 (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine?

The IUPAC name of (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine (CID 157229609) is (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine.

What is the SMILES notation for (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine?

The canonical SMILES for (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine is COc1cc([C@@](Cc2ccccc2)(NC(=O)N2CC(F)(F)C[C@H]2c2nn[nH]n2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.COc1cc([C@@](Cc2ccccc2)(NC(=O)N2C[C@@H](F)C[C@H]2c2nn[nH]n2)c2cc(F)cc(C(F)(F)F)c2)ccc1F.Cc1ccc(C(=O)N[C@](Cc2ccccc2)(c2ccc(C(=O)N(C)C)cc2)c2cc(F)cc(OC(F)(F)C(F)F)c2)cc1C(F)(F)F.N[C@@H](CN[C@](Cc1ccccc1)(c1ccc(F)cc1)c1cc(F)cc(OC(F)(F)C(F)F)c1)Cc1ccccc1.

What is the InChIKey of (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine?

The InChIKey is ATYIESHTKFDVOP-KHWZPOTESA-N. The full InChI is InChI=1S/C34H28F8N2O3.C31H28F6N2O.C28H23F7N6O2.C28H24F6N6O2/c1-20-9-10-23(15-28(20)33(38,39)40)29(45)43-32(19-21-7-5-4-6-8-21,24-13-11-22(12-14-24)30(46)44(2)3)25-16-26(35)18-27(17-25)47-34(41,42)31(36)37;32-25-13-11-23(12-14-25)30(19-22-9-5-2-6-10-22,39-20-27(38)15-21-7-3-1-4-8-21)24-16-26(33)18-28(17-24)40-31(36,37)29(34)35;1-43-23-12-17(7-8-21(23)30)27(13-16-5-3-2-4-6-16,18-9-19(28(33,34)35)11-20(29)10-18)36-25(42)41-15-26(31,32)14-22(41)24-37-39-40-38-24;1-42-24-12-17(7-8-22(24)31)27(14-16-5-3-2-4-6-16,18-9-19(28(32,33)34)11-20(29)10-18)35-26(41)40-15-21(30)13-23(40)25-36-38-39-37-25/h4-18,31H,19H2,1-3H3,(H,43,45);1-14,16-18,27,29,39H,15,19-20,38H2;2-12,22H,13-15H2,1H3,(H,36,42)(H,37,38,39,40);2-12,21,23H,13-15H2,1H3,(H,35,41)(H,36,37,38,39)/t32-;27-,30-;22-,27+;21-,23-,27+/m1100/s1.

What are the key properties of (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine?

(2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine has a molecular weight of 2422.20 g/mol, XLogP of 26.12, 36 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4,4-difluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;N-[(1R)-1-[4-(dimethylcarbamoyl)phenyl]-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;(2S,4S)-4-fluoro-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-(2H-tetrazol-5-yl)pyrrolidine-1-carboxamide;(2R)-1-N-[(1R)-1-(4-fluorophenyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 157229609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).