4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile

C27H22ClF3N2O2 — CID 58355911

IUPAC4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(C#N)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22ClF3N2O2/c1-15-4-6-22(23-11-18(13-32)5-7-24(23)28)20(8-15)14-33-17(3)25(35-26(33)34)19-9-16(2)10-21(12-19)27(29,30)31/h4-12,17,25H,14H2,1-3H3/t17-,25-/m0/s1
InChIKeyLADLFGCUCIAANS-GKVSMKOHSA-N
MW498.93 g/mol
LogP7.60
Rot. Bonds4

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

4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile (PubChem CID 58355911) has the molecular formula C27H22ClF3N2O2 and a molecular weight of 498.93 g/mol. Its IUPAC name is 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile
PubChem CID58355911
Molecular FormulaC27H22ClF3N2O2
Molecular Weight498.93 g/mol
Exact Mass498.13
IUPAC Name4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(C#N)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C27H22ClF3N2O2/c1-15-4-6-22(23-11-18(13-32)5-7-24(23)28)20(8-15)14-33-17(3)25(35-26(33)34)19-9-16(2)10-21(12-19)27(29,30)31/h4-12,17,25H,14H2,1-3H3/t17-,25-/m0/s1
InChIKeyLADLFGCUCIAANS-GKVSMKOHSA-N
XLogP7.60
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile?
The IUPAC name of 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile (CID 58355911) is 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(C#N)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile?
The InChIKey is LADLFGCUCIAANS-GKVSMKOHSA-N. The full InChI is InChI=1S/C27H22ClF3N2O2/c1-15-4-6-22(23-11-18(13-32)5-7-24(23)28)20(8-15)14-33-17(3)25(35-26(33)34)19-9-16(2)10-21(12-19)27(29,30)31/h4-12,17,25H,14H2,1-3H3/t17-,25-/m0/s1.
What are the key properties of 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile?
4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile has a molecular weight of 498.93 g/mol, XLogP of 7.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 58355911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).