(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

C21H18BrF4NO3 — CID 46696084

IUPAC(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18BrF4NO3/c22-17-6-3-15(18(23)11-17)12-30-20(29)14-7-9-27(10-8-14)19(28)13-1-4-16(5-2-13)21(24,25)26/h1-6,11,14H,7-10,12H2
InChIKeyJOYLXJRGAXGDFT-UHFFFAOYSA-N
MW488.28 g/mol
LogP5.20
Rot. Bonds4

About (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate

(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (PubChem CID 46696084) has the molecular formula C21H18BrF4NO3 and a molecular weight of 488.28 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
PubChem CID46696084
Molecular FormulaC21H18BrF4NO3
Molecular Weight488.28 g/mol
Exact Mass487.04
IUPAC Name(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
SMILESO=C(OCc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H18BrF4NO3/c22-17-6-3-15(18(23)11-17)12-30-20(29)14-7-9-27(10-8-14)19(28)13-1-4-16(5-2-13)21(24,25)26/h1-6,11,14H,7-10,12H2
InChIKeyJOYLXJRGAXGDFT-UHFFFAOYSA-N
XLogP5.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.28
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-2-fluorophenyl)methyl 1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 102563547
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55508793
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
cyclohexyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 55486099
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42933128
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543833
ethyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730821
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543332

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate (CID 46696084) is (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is O=C(OCc1ccc(Br)cc1F)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
The InChIKey is JOYLXJRGAXGDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrF4NO3/c22-17-6-3-15(18(23)11-17)12-30-20(29)14-7-9-27(10-8-14)19(28)13-1-4-16(5-2-13)21(24,25)26/h1-6,11,14H,7-10,12H2.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate?
(4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate has a molecular weight of 488.28 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 46696084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).