(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one

C118H116F20N4O11 — CID 158105368

IUPAC(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)C[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H27F10NO2.C30H32F3NO3.C29H29F4NO3.C28H28F3NO3/c1-15(2)23-11-25(27(44-4)13-26(23)32)22-6-5-19(29(33,34)35)9-18(22)14-42-16(3)24(12-28(42)43)17-7-20(30(36,37)38)10-21(8-17)31(39,40)41;1-19(2)21-11-14-26(36-5)25(17-21)24-13-12-23(30(31,32)33)16-22(24)18-34-27(29(3,4)37-28(34)35)15-20-9-7-6-8-10-20;1-17(2)23-14-24(27(36-4)15-25(23)30)22-11-10-21(29(31,32)33)13-20(22)16-34-26(18(3)37-28(34)35)12-19-8-6-5-7-9-19;1-18(2)20-9-12-26(34-3)25(15-20)24-11-10-22(28(29,30)31)14-21(24)16-32-23(17-35-27(32)33)13-19-7-5-4-6-8-19/h5-11,13,15-16,24H,12,14H2,1-4H3;6-14,16-17,19,27H,15,18H2,1-5H3;5-11,13-15,17-18,26H,12,16H2,1-4H3;4-12,14-15,18,23H,13,16-17H2,1-3H3/t16-,24-;27-;18-,26+;23-/m0011/s1
InChIKeyFPTLMKVSEPSCTE-CKPMDUFESA-N
MW2146.20 g/mol
LogP32.10
Rot. Bonds27

About (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one

(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one (PubChem CID 158105368) has the molecular formula C118H116F20N4O11 and a molecular weight of 2146.20 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
PubChem CID158105368
Molecular FormulaC118H116F20N4O11
Molecular Weight2146.20 g/mol
Exact Mass2144.83
IUPAC Name(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)C[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@H]1Cc1ccccc1
InChIInChI=1S/C31H27F10NO2.C30H32F3NO3.C29H29F4NO3.C28H28F3NO3/c1-15(2)23-11-25(27(44-4)13-26(23)32)22-6-5-19(29(33,34)35)9-18(22)14-42-16(3)24(12-28(42)43)17-7-20(30(36,37)38)10-21(8-17)31(39,40)41;1-19(2)21-11-14-26(36-5)25(17-21)24-13-12-23(30(31,32)33)16-22(24)18-34-27(29(3,4)37-28(34)35)15-20-9-7-6-8-10-20;1-17(2)23-14-24(27(36-4)15-25(23)30)22-11-10-21(29(31,32)33)13-20(22)16-34-26(18(3)37-28(34)35)12-19-8-6-5-7-9-19;1-18(2)20-9-12-26(34-3)25(15-20)24-11-10-22(28(29,30)31)14-21(24)16-32-23(17-35-27(32)33)13-19-7-5-4-6-8-19/h5-11,13,15-16,24H,12,14H2,1-4H3;6-14,16-17,19,27H,15,18H2,1-5H3;5-11,13-15,17-18,26H,12,16H2,1-4H3;4-12,14-15,18,23H,13,16-17H2,1-3H3/t16-,24-;27-;18-,26+;23-/m0011/s1
InChIKeyFPTLMKVSEPSCTE-CKPMDUFESA-N
XLogP32.10
TPSA145.85 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002146.20
LogP ≤ 532.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one (CID 158105368) is (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)C[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(C)(C)[C@@H]1Cc1ccccc1.COc1ccc(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC[C@H]1Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The InChIKey is FPTLMKVSEPSCTE-CKPMDUFESA-N. The full InChI is InChI=1S/C31H27F10NO2.C30H32F3NO3.C29H29F4NO3.C28H28F3NO3/c1-15(2)23-11-25(27(44-4)13-26(23)32)22-6-5-19(29(33,34)35)9-18(22)14-42-16(3)24(12-28(42)43)17-7-20(30(36,37)38)10-21(8-17)31(39,40)41;1-19(2)21-11-14-26(36-5)25(17-21)24-13-12-23(30(31,32)33)16-22(24)18-34-27(29(3,4)37-28(34)35)15-20-9-7-6-8-10-20;1-17(2)23-14-24(27(36-4)15-25(23)30)22-11-10-21(29(31,32)33)13-20(22)16-34-26(18(3)37-28(34)35)12-19-8-6-5-7-9-19;1-18(2)20-9-12-26(34-3)25(15-20)24-11-10-22(28(29,30)31)14-21(24)16-32-23(17-35-27(32)33)13-19-7-5-4-6-8-19/h5-11,13,15-16,24H,12,14H2,1-4H3;6-14,16-17,19,27H,15,18H2,1-5H3;5-11,13-15,17-18,26H,12,16H2,1-4H3;4-12,14-15,18,23H,13,16-17H2,1-3H3/t16-,24-;27-;18-,26+;23-/m0011/s1.
What are the key properties of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one has a molecular weight of 2146.20 g/mol, XLogP of 32.10, 27 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one;(4S)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5,5-dimethyl-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one;(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-1-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 158105368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).