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

C14H13BrF3N3O3 — CID 90764601

IUPAC4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1
InChIInChI=1S/C14H13BrF3N3O3/c15-9-6-11-10(5-8(9)14(16,17)18)19-12(22)21(11)7-1-3-20(4-2-7)13(23)24/h5-7H,1-4H2,(H,19,22)(H,23,24)
InChIKeySJUACDCKOIYZFT-UHFFFAOYSA-N
MW408.17 g/mol
LogP3.43
Rot. Bonds1

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

4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid (PubChem CID 90764601) has the molecular formula C14H13BrF3N3O3 and a molecular weight of 408.17 g/mol. Its IUPAC name is 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
PubChem CID90764601
Molecular FormulaC14H13BrF3N3O3
Molecular Weight408.17 g/mol
Exact Mass407.01
IUPAC Name4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1
InChIInChI=1S/C14H13BrF3N3O3/c15-9-6-11-10(5-8(9)14(16,17)18)19-12(22)21(11)7-1-3-20(4-2-7)13(23)24/h5-7H,1-4H2,(H,19,22)(H,23,24)
InChIKeySJUACDCKOIYZFT-UHFFFAOYSA-N
XLogP3.43
TPSA78.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.17
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

US11970474, Example 74
CID 152438712
6-bromo-1-[1-(tetrahydro-2H-pyran-4-yl)-4-piperidinyl]-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 16071133
5-bromo-3-[1-(4-methyloxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 16071136
5-bromo-3-[1-(4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 16742577
5-bromo-3-[1-(4-methoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 24966301
5-bromo-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 24968101
1,1-Dimethylethyl 4-[6-bromo-2-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-1-yl]-1-piperidinecarboxylate
CID 59850168
1,1-Dimethylethyl 4-{[2-amino-5-bromo-4-(trifluoromethyl)phenyl]amino}-1-piperidinecarboxylate
CID 59850178
6-bromo-1-(4-piperidinyl)-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 59850200
4-{4-[6-Bromo-2-oxo-5-(trifluoromethyl)-2,3-dihydro-1H-benzimidazol-1-yl]-1-piperidinyl}tetrahydro-2H-pyran-4-carbonitrile
CID 59850202
6-Bromo-1-{1-[trans-4-(propyloxy)cyclohexyl]-4-piperidinyl}-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride
CID 66739201
6-Bromo-1-{1-[trans-4-(methyloxy)cyclohexyl]-4-piperidinyl}-5-(trifluoromethyl)-1,3-dihydro-2H-benzimidazol-2-one hydrochloride
CID 66739977

Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid (CID 90764601) is 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid is O=C(O)N1CCC(n2c(=O)[nH]c3cc(C(F)(F)F)c(Br)cc32)CC1.
What is the InChIKey of 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
The InChIKey is SJUACDCKOIYZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N3O3/c15-9-6-11-10(5-8(9)14(16,17)18)19-12(22)21(11)7-1-3-20(4-2-7)13(23)24/h5-7H,1-4H2,(H,19,22)(H,23,24).
What are the key properties of 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid?
4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid has a molecular weight of 408.17 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90764601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).