4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide

C27H21BrClFN4O2 — CID 21088694

IUPAC4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide
SMILESO=C(CCCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1cc(Br)ccc1F
InChIInChI=1S/C27H21BrClFN4O2/c28-19-10-13-21(30)18(14-19)15-31-25(35)7-3-6-24-26(17-8-11-20(29)12-9-17)33-27(36-24)34-16-32-22-4-1-2-5-23(22)34/h1-2,4-5,8-14,16H,3,6-7,15H2,(H,31,35)
InChIKeyRUIKAICKCMXGQC-UHFFFAOYSA-N
MW567.85 g/mol
LogP6.87
Rot. Bonds8

About 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide

4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide (PubChem CID 21088694) has the molecular formula C27H21BrClFN4O2 and a molecular weight of 567.85 g/mol. Its IUPAC name is 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide
PubChem CID21088694
Molecular FormulaC27H21BrClFN4O2
Molecular Weight567.85 g/mol
Exact Mass566.05
IUPAC Name4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide
SMILESO=C(CCCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1cc(Br)ccc1F
InChIInChI=1S/C27H21BrClFN4O2/c28-19-10-13-21(30)18(14-19)15-31-25(35)7-3-6-24-26(17-8-11-20(29)12-9-17)33-27(36-24)34-16-32-22-4-1-2-5-23(22)34/h1-2,4-5,8-14,16H,3,6-7,15H2,(H,31,35)
InChIKeyRUIKAICKCMXGQC-UHFFFAOYSA-N
XLogP6.87
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide (CID 21088694) is 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide is O=C(CCCc1oc(-n2cnc3ccccc32)nc1-c1ccc(Cl)cc1)NCc1cc(Br)ccc1F.
What is the InChIKey of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide?
The InChIKey is RUIKAICKCMXGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrClFN4O2/c28-19-10-13-21(30)18(14-19)15-31-25(35)7-3-6-24-26(17-8-11-20(29)12-9-17)33-27(36-24)34-16-32-22-4-1-2-5-23(22)34/h1-2,4-5,8-14,16H,3,6-7,15H2,(H,31,35).
What are the key properties of 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide?
4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide has a molecular weight of 567.85 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzimidazol-1-yl)-4-(4-chlorophenyl)-1,3-oxazol-5-yl]-N-[(5-bromo-2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 21088694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).