2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid

C32H35F9N2O5 — CID 24895857

About 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid

2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid (PubChem CID 24895857) has the molecular formula C32H35F9N2O5 and a molecular weight of 698.62 g/mol. Its IUPAC name is 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid
• PubChem CID: 24895857
• Molecular Formula: C32H35F9N2O5
• Molecular Weight: 698.62 g/mol
• Exact Mass: 698.24
• IUPAC Name: 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid
• SMILES: CCCN(CC1CCC(CC(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
• InChI: InChI=1S/C32H35F9N2O5/c1-3-10-42(16-20-6-4-19(5-7-20)11-27(44)45)26-9-8-25(48-32(39,40)41)14-22(26)17-43-18(2)28(47-29(43)46)21-12-23(30(33,34)35)15-24(13-21)31(36,37)38/h8-9,12-15,18-20,28H,3-7,10-11,16-17H2,1-2H3,(H,44,45)/t18-,19?,20?,28-/m0/s1
• InChIKey: XASGDVLSSZPLJT-NZMFHVLJSA-N
• XLogP: 9.20
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.62
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid (CID 24895857) is 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid is CCCN(CC1CCC(CC(=O)O)CC1)c1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.

What is the InChIKey of 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid?

The InChIKey is XASGDVLSSZPLJT-NZMFHVLJSA-N. The full InChI is InChI=1S/C32H35F9N2O5/c1-3-10-42(16-20-6-4-19(5-7-20)11-27(44)45)26-9-8-25(48-32(39,40)41)14-22(26)17-43-18(2)28(47-29(43)46)21-12-23(30(33,34)35)15-24(13-21)31(36,37)38/h8-9,12-15,18-20,28H,3-7,10-11,16-17H2,1-2H3,(H,44,45)/t18-,19?,20?,28-/m0/s1.

What are the key properties of 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid?

2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid has a molecular weight of 698.62 g/mol, XLogP of 9.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 24895857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).