N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide

C24H17ClF2N2O3 — CID 57330380

IUPACN-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide
SMILESCC1(C)ON=C(c2ccc(Cl)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O
InChIInChI=1S/C24H17ClF2N2O3/c1-24(2)22(30)21(29-32-24)14-8-11-17(25)16(12-14)13-6-9-15(10-7-13)28-23(31)20-18(26)4-3-5-19(20)27/h3-12H,1-2H3,(H,28,31)
InChIKeyVPNVXPWEPKFNHD-UHFFFAOYSA-N
MW454.86 g/mol
LogP5.62
Rot. Bonds4

About N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide

N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide (PubChem CID 57330380) has the molecular formula C24H17ClF2N2O3 and a molecular weight of 454.86 g/mol. Its IUPAC name is N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide
PubChem CID57330380
Molecular FormulaC24H17ClF2N2O3
Molecular Weight454.86 g/mol
Exact Mass454.09
IUPAC NameN-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide
SMILESCC1(C)ON=C(c2ccc(Cl)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O
InChIInChI=1S/C24H17ClF2N2O3/c1-24(2)22(30)21(29-32-24)14-8-11-17(25)16(12-14)13-6-9-15(10-7-13)28-23(31)20-18(26)4-3-5-19(20)27/h3-12H,1-2H3,(H,28,31)
InChIKeyVPNVXPWEPKFNHD-UHFFFAOYSA-N
XLogP5.62
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.86
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
The IUPAC name of N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide (CID 57330380) is N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide is CC1(C)ON=C(c2ccc(Cl)c(-c3ccc(NC(=O)c4c(F)cccc4F)cc3)c2)C1=O.
What is the InChIKey of N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
The InChIKey is VPNVXPWEPKFNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF2N2O3/c1-24(2)22(30)21(29-32-24)14-8-11-17(25)16(12-14)13-6-9-15(10-7-13)28-23(31)20-18(26)4-3-5-19(20)27/h3-12H,1-2H3,(H,28,31).
What are the key properties of N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide?
N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide has a molecular weight of 454.86 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-5-(5,5-dimethyl-4-oxo-1,2-oxazol-3-yl)phenyl]phenyl]-2,6-difluorobenzamide is sourced from PubChem (CID 57330380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).