4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde

C34H23ClF9NO3 — CID 25008472

IUPAC4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H23ClF9NO3/c1-17-9-19(16-46)3-6-26(17)20-4-8-29(35)28(13-20)27-7-5-23(32(36,37)38)12-22(27)15-45-18(2)30(48-31(45)47)21-10-24(33(39,40)41)14-25(11-21)34(42,43)44/h3-14,16,18,30H,15H2,1-2H3/t18-,30-/m0/s1
InChIKeyXAFKNGSXGHVZQG-PBYQXAPXSA-N
MW700.00 g/mol
LogP10.93
Rot. Bonds6

About 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde

4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde (PubChem CID 25008472) has the molecular formula C34H23ClF9NO3 and a molecular weight of 700.00 g/mol. Its IUPAC name is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde
PubChem CID25008472
Molecular FormulaC34H23ClF9NO3
Molecular Weight700.00 g/mol
Exact Mass699.12
IUPAC Name4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C34H23ClF9NO3/c1-17-9-19(16-46)3-6-26(17)20-4-8-29(35)28(13-20)27-7-5-23(32(36,37)38)12-22(27)15-45-18(2)30(48-31(45)47)21-10-24(33(39,40)41)14-25(11-21)34(42,43)44/h3-14,16,18,30H,15H2,1-2H3/t18-,30-/m0/s1
InChIKeyXAFKNGSXGHVZQG-PBYQXAPXSA-N
XLogP10.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.00
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde?
The IUPAC name of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde (CID 25008472) is 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1-c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde?
The InChIKey is XAFKNGSXGHVZQG-PBYQXAPXSA-N. The full InChI is InChI=1S/C34H23ClF9NO3/c1-17-9-19(16-46)3-6-26(17)20-4-8-29(35)28(13-20)27-7-5-23(32(36,37)38)12-22(27)15-45-18(2)30(48-31(45)47)21-10-24(33(39,40)41)14-25(11-21)34(42,43)44/h3-14,16,18,30H,15H2,1-2H3/t18-,30-/m0/s1.
What are the key properties of 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde?
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde has a molecular weight of 700.00 g/mol, XLogP of 10.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzaldehyde is sourced from PubChem (CID 25008472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).