N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide

C28H23ClF2N4O2 — CID 90290340

IUPACN-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
SMILESCc1cc2ncn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncoc3-c3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C28H23ClF2N4O2/c1-16-7-23-25(8-17(16)2)35(14-32-23)13-26(36)34-24(11-18-9-21(30)12-22(31)10-18)27-28(37-15-33-27)19-3-5-20(29)6-4-19/h3-10,12,14-15,24H,11,13H2,1-2H3,(H,34,36)
InChIKeyCVGQBPQOVQGLFI-UHFFFAOYSA-N
MW520.97 g/mol
LogP6.34
Rot. Bonds7

About N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide

N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide (PubChem CID 90290340) has the molecular formula C28H23ClF2N4O2 and a molecular weight of 520.97 g/mol. Its IUPAC name is N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
PubChem CID90290340
Molecular FormulaC28H23ClF2N4O2
Molecular Weight520.97 g/mol
Exact Mass520.15
IUPAC NameN-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide
SMILESCc1cc2ncn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncoc3-c3ccc(Cl)cc3)c2cc1C
InChIInChI=1S/C28H23ClF2N4O2/c1-16-7-23-25(8-17(16)2)35(14-32-23)13-26(36)34-24(11-18-9-21(30)12-22(31)10-18)27-28(37-15-33-27)19-3-5-20(29)6-4-19/h3-10,12,14-15,24H,11,13H2,1-2H3,(H,34,36)
InChIKeyCVGQBPQOVQGLFI-UHFFFAOYSA-N
XLogP6.34
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.97
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide (CID 90290340) is N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide is Cc1cc2ncn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3ncoc3-c3ccc(Cl)cc3)c2cc1C.
What is the InChIKey of N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
The InChIKey is CVGQBPQOVQGLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N4O2/c1-16-7-23-25(8-17(16)2)35(14-32-23)13-26(36)34-24(11-18-9-21(30)12-22(31)10-18)27-28(37-15-33-27)19-3-5-20(29)6-4-19/h3-10,12,14-15,24H,11,13H2,1-2H3,(H,34,36).
What are the key properties of N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide?
N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide has a molecular weight of 520.97 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-chlorophenyl)-1,3-oxazol-4-yl]-2-(3,5-difluorophenyl)ethyl]-2-(5,6-dimethylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 90290340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).