(1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid

C92H87F9N12O14 — CID 157179712

About (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid

(1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid (PubChem CID 157179712) has the molecular formula C92H87F9N12O14 and a molecular weight of 1755.76 g/mol. Its IUPAC name is (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid
• PubChem CID: 157179712
• Molecular Formula: C92H87F9N12O14
• Molecular Weight: 1755.76 g/mol
• Exact Mass: 1754.63
• IUPAC Name: (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(C2C[C@H]2C(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C.COc1ccc(CCC(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C.Cc1cc(C(=O)O)ccc1-c1cccc(-c2cnc(N3CCC3)nc2CN2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1
• InChI: InChI=1S/C33H29F3N4O4.C30H29F3N4O5.C29H29F3N4O5/c1-19-14-24(30(41)42)10-11-26(19)21-6-3-7-22(15-21)27-17-37-31(39-12-5-13-39)38-28(27)18-40-20(2)29(44-32(40)43)23-8-4-9-25(16-23)33(34,35)36;1-16-26(18-5-3-6-19(11-18)30(31,32)33)42-29(40)37(16)15-24-23(14-34-28(35-24)36-9-4-10-36)21-12-17(7-8-25(21)41-2)20-13-22(20)27(38)39;1-17-26(19-5-3-6-20(14-19)29(30,31)32)41-28(39)36(17)16-23-22(15-33-27(34-23)35-11-4-12-35)21-13-18(8-10-25(37)38)7-9-24(21)40-2/h3-4,6-11,14-17,20,29H,5,12-13,18H2,1-2H3,(H,41,42);3,5-8,11-12,14,16,20,22,26H,4,9-10,13,15H2,1-2H3,(H,38,39);3,5-7,9,13-15,17,26H,4,8,10-12,16H2,1-2H3,(H,37,38)/t20-,29-;16-,20?,22+,26-;17-,26-/m000/s1
• InChIKey: AOKUGPZHOUZIMC-RONQFGIUSA-N
• XLogP: 18.26
• TPSA: 306.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1755.76
LogP ≤ 5	18.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The IUPAC name of (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid (CID 157179712) is (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid.

What is the SMILES notation for (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The canonical SMILES for (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid is COc1ccc(C2C[C@H]2C(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C.COc1ccc(CCC(=O)O)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cccc(C(F)(F)F)c2)[C@@H]1C.Cc1cc(C(=O)O)ccc1-c1cccc(-c2cnc(N3CCC3)nc2CN2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1.

What is the InChIKey of (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

The InChIKey is AOKUGPZHOUZIMC-RONQFGIUSA-N. The full InChI is InChI=1S/C33H29F3N4O4.C30H29F3N4O5.C29H29F3N4O5/c1-19-14-24(30(41)42)10-11-26(19)21-6-3-7-22(15-21)27-17-37-31(39-12-5-13-39)38-28(27)18-40-20(2)29(44-32(40)43)23-8-4-9-25(16-23)33(34,35)36;1-16-26(18-5-3-6-19(11-18)30(31,32)33)42-29(40)37(16)15-24-23(14-34-28(35-24)36-9-4-10-36)21-12-17(7-8-25(21)41-2)20-13-22(20)27(38)39;1-17-26(19-5-3-6-20(14-19)29(30,31)32)41-28(39)36(17)16-23-22(15-33-27(34-23)35-11-4-12-35)21-13-18(8-10-25(37)38)7-9-24(21)40-2/h3-4,6-11,14-17,20,29H,5,12-13,18H2,1-2H3,(H,41,42);3,5-8,11-12,14,16,20,22,26H,4,9-10,13,15H2,1-2H3,(H,38,39);3,5-7,9,13-15,17,26H,4,8,10-12,16H2,1-2H3,(H,37,38)/t20-,29-;16-,20?,22+,26-;17-,26-/m000/s1.

What are the key properties of (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid?

(1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid has a molecular weight of 1755.76 g/mol, XLogP of 18.26, 24 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclopropane-1-carboxylic acid;3-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]propanoic acid;4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]phenyl]-3-methylbenzoic acid is sourced from PubChem (CID 157179712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).