(3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate

C102H80Cl3F24N3O13 — CID 123249377

About (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate

(3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate (PubChem CID 123249377) has the molecular formula C102H80Cl3F24N3O13 and a molecular weight of 2118.08 g/mol. Its IUPAC name is (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate.

Molecular Properties

• Compound Name: (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate
• PubChem CID: 123249377
• Molecular Formula: C102H80Cl3F24N3O13
• Molecular Weight: 2118.08 g/mol
• Exact Mass: 2115.44
• IUPAC Name: (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate
• SMILES: CC(F)(F)c1cc(C(=O)C[C@@](Cc2ccc(O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F.CC(F)(F)c1cc(C(=O)C[C@](Cc2ccc(OCCCC(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F.COC(=O)CCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(C)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1
• InChI: InChI=1S/C36H30ClF8NO5.C35H28ClF8NO5.C31H22ClF8NO3/c1-34(42,43)28-14-22(7-11-29(28)39)30(47)19-35(31-12-8-24(37)20-46-31,23-15-25(38)17-27(16-23)51-36(44,45)33(40)41)18-21-5-9-26(10-6-21)50-13-3-4-32(48)49-2;1-33(41,42)27-13-21(6-10-28(27)38)29(46)18-34(30-11-7-23(36)19-45-30,17-20-4-8-25(9-5-20)49-12-2-3-31(47)48)22-14-24(37)16-26(15-22)50-35(43,44)32(39)40;1-29(37,38)24-10-18(4-8-25(24)34)26(43)15-30(27-9-5-20(32)16-41-27,14-17-2-6-22(42)7-3-17)19-11-21(33)13-23(12-19)44-31(39,40)28(35)36/h5-12,14-17,20,33H,3-4,13,18-19H2,1-2H3;4-11,13-16,19,32H,2-3,12,17-18H2,1H3,(H,47,48);2-13,16,28,42H,14-15H2,1H3/t35-;34-;30-/m010/s1
• InChIKey: CTIJSMUGCOHKHN-SMBVCGMXSA-N
• XLogP: 27.77
• TPSA: 219.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2118.08
LogP ≤ 5	27.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate?

The IUPAC name of (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate (CID 123249377) is (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate.

What is the SMILES notation for (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate?

The canonical SMILES for (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate is CC(F)(F)c1cc(C(=O)C[C@@](Cc2ccc(O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F.CC(F)(F)c1cc(C(=O)C[C@](Cc2ccc(OCCCC(=O)O)cc2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)ccc1F.COC(=O)CCCOc1ccc(C[C@](CC(=O)c2ccc(F)c(C(C)(F)F)c2)(c2cc(F)cc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)cc1.

What is the InChIKey of (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate?

The InChIKey is CTIJSMUGCOHKHN-SMBVCGMXSA-N. The full InChI is InChI=1S/C36H30ClF8NO5.C35H28ClF8NO5.C31H22ClF8NO3/c1-34(42,43)28-14-22(7-11-29(28)39)30(47)19-35(31-12-8-24(37)20-46-31,23-15-25(38)17-27(16-23)51-36(44,45)33(40)41)18-21-5-9-26(10-6-21)50-13-3-4-32(48)49-2;1-33(41,42)27-13-21(6-10-28(27)38)29(46)18-34(30-11-7-23(36)19-45-30,17-20-4-8-25(9-5-20)49-12-2-3-31(47)48)22-14-24(37)16-26(15-22)50-35(43,44)32(39)40;1-29(37,38)24-10-18(4-8-25(24)34)26(43)15-30(27-9-5-20(32)16-41-27,14-17-2-6-22(42)7-3-17)19-11-21(33)13-23(12-19)44-31(39,40)28(35)36/h5-12,14-17,20,33H,3-4,13,18-19H2,1-2H3;4-11,13-16,19,32H,2-3,12,17-18H2,1H3,(H,47,48);2-13,16,28,42H,14-15H2,1H3/t35-;34-;30-/m010/s1.

What are the key properties of (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate?

(3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate has a molecular weight of 2118.08 g/mol, XLogP of 27.77, 43 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-4-fluorophenyl]-3-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(4-hydroxyphenyl)butan-1-one;4-[4-[(2R)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoic acid;methyl 4-[4-[(2S)-2-(5-chloro-2-pyridinyl)-4-[3-(1,1-difluoroethyl)-4-fluorophenyl]-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-oxobutyl]phenoxy]butanoate is sourced from PubChem (CID 123249377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).