4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

C33H35F3N4O5 — CID 77403261

About 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid

4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (PubChem CID 77403261) has the molecular formula C33H35F3N4O5 and a molecular weight of 624.66 g/mol. Its IUPAC name is 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
• PubChem CID: 77403261
• Molecular Formula: C33H35F3N4O5
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.26
• IUPAC Name: 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)OC(c2cccc(C(F)(F)F)c2)C1C
• InChI: InChI=1S/C33H35F3N4O5/c1-19-29(23-5-3-6-24(15-23)33(34,35)36)45-32(43)40(19)18-27-26(17-37-31(38-27)39-13-4-14-39)25-16-22(11-12-28(25)44-2)20-7-9-21(10-8-20)30(41)42/h3,5-6,11-12,15-17,19-21,29H,4,7-10,13-14,18H2,1-2H3,(H,41,42)
• InChIKey: SGCHQCFIACJMRF-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 105.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid (CID 77403261) is 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is COc1ccc(C2CCC(C(=O)O)CC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)OC(c2cccc(C(F)(F)F)c2)C1C.

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

The InChIKey is SGCHQCFIACJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O5/c1-19-29(23-5-3-6-24(15-23)33(34,35)36)45-32(43)40(19)18-27-26(17-37-31(38-27)39-13-4-14-39)25-16-22(11-12-28(25)44-2)20-7-9-21(10-8-20)30(41)42/h3,5-6,11-12,15-17,19-21,29H,4,7-10,13-14,18H2,1-2H3,(H,41,42).

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

4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid has a molecular weight of 624.66 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(azetidin-1-yl)-4-[[4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 77403261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).