2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid

C32H27F9N4O5 — CID 171932857

About 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid

2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid (PubChem CID 171932857) has the molecular formula C32H27F9N4O5 and a molecular weight of 718.57 g/mol. Its IUPAC name is 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid
• PubChem CID: 171932857
• Molecular Formula: C32H27F9N4O5
• Molecular Weight: 718.57 g/mol
• Exact Mass: 718.18
• IUPAC Name: 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CC#N)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H26F6N4O3.C2HF3O2/c1-17-27(19-13-20(29(31,32)33)15-21(14-19)30(34,35)36)43-28(41)40(17)16-24-22(5-7-26(38-24)39-10-3-11-39)23-12-18(8-9-37)4-6-25(23)42-2;3-2(4,5)1(6)7/h4-7,12-15,17,27H,3,8,10-11,16H2,1-2H3;(H,6,7)/t17-,27-;/m0./s1
• InChIKey: WBCRGORVJCSUSD-KXOHJOGJSA-N
• XLogP: 7.79
• TPSA: 115.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.57
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid (CID 171932857) is 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid is COc1ccc(CC#N)cc1-c1ccc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid?

The InChIKey is WBCRGORVJCSUSD-KXOHJOGJSA-N. The full InChI is InChI=1S/C30H26F6N4O3.C2HF3O2/c1-17-27(19-13-20(29(31,32)33)15-21(14-19)30(34,35)36)43-28(41)40(17)16-24-22(5-7-26(38-24)39-10-3-11-39)23-12-18(8-9-37)4-6-25(23)42-2;3-2(4,5)1(6)7/h4-7,12-15,17,27H,3,8,10-11,16H2,1-2H3;(H,6,7)/t17-,27-;/m0./s1.

What are the key properties of 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid?

2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 718.57 g/mol, XLogP of 7.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]acetonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171932857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).