2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate

C18H21BrF3N3O3 — CID 69128939

IUPAC2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1
InChIInChI=1S/C18H21BrF3N3O3/c1-10(2)9-28-17(27)24-5-3-11(4-6-24)25-15-8-13(19)12(18(20,21)22)7-14(15)23-16(25)26/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyRWYFUWATCXOFPI-UHFFFAOYSA-N
MW464.28 g/mol
LogP4.54
Rot. Bonds3

About 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate

2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 69128939) has the molecular formula C18H21BrF3N3O3 and a molecular weight of 464.28 g/mol. Its IUPAC name is 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID69128939
Molecular FormulaC18H21BrF3N3O3
Molecular Weight464.28 g/mol
Exact Mass463.07
IUPAC Name2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1
InChIInChI=1S/C18H21BrF3N3O3/c1-10(2)9-28-17(27)24-5-3-11(4-6-24)25-15-8-13(19)12(18(20,21)22)7-14(15)23-16(25)26/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,26)
InChIKeyRWYFUWATCXOFPI-UHFFFAOYSA-N
XLogP4.54
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.28
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate (CID 69128939) is 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1.
What is the InChIKey of 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RWYFUWATCXOFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrF3N3O3/c1-10(2)9-28-17(27)24-5-3-11(4-6-24)25-15-8-13(19)12(18(20,21)22)7-14(15)23-16(25)26/h7-8,10-11H,3-6,9H2,1-2H3,(H,23,26).
What are the key properties of 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate?
2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 464.28 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69128939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).