(2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine

C21H22BrF2NO — CID 158874929

IUPAC(2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine
SMILESC[C@@H]1CCN([C@H]2CCOc3cc(Br)c(F)cc32)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H22BrF2NO/c1-13-6-8-25(20(10-13)14-2-4-15(23)5-3-14)19-7-9-26-21-12-17(22)18(24)11-16(19)21/h2-5,11-13,19-20H,6-10H2,1H3/t13-,19+,20+/m1/s1
InChIKeyJCHUQLCHMZKVHS-CWVNLOTRSA-N
MW422.31 g/mol
LogP6.02
Rot. Bonds2

About (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine

(2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine (PubChem CID 158874929) has the molecular formula C21H22BrF2NO and a molecular weight of 422.31 g/mol. Its IUPAC name is (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine.

Molecular Properties

Compound Name(2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine
PubChem CID158874929
Molecular FormulaC21H22BrF2NO
Molecular Weight422.31 g/mol
Exact Mass421.09
IUPAC Name(2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine
SMILESC[C@@H]1CCN([C@H]2CCOc3cc(Br)c(F)cc32)[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H22BrF2NO/c1-13-6-8-25(20(10-13)14-2-4-15(23)5-3-14)19-7-9-26-21-12-17(22)18(24)11-16(19)21/h2-5,11-13,19-20H,6-10H2,1H3/t13-,19+,20+/m1/s1
InChIKeyJCHUQLCHMZKVHS-CWVNLOTRSA-N
XLogP6.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine?
The IUPAC name of (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine (CID 158874929) is (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine.
What is the SMILES notation for (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine?
The canonical SMILES for (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine is C[C@@H]1CCN([C@H]2CCOc3cc(Br)c(F)cc32)[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine?
The InChIKey is JCHUQLCHMZKVHS-CWVNLOTRSA-N. The full InChI is InChI=1S/C21H22BrF2NO/c1-13-6-8-25(20(10-13)14-2-4-15(23)5-3-14)19-7-9-26-21-12-17(22)18(24)11-16(19)21/h2-5,11-13,19-20H,6-10H2,1H3/t13-,19+,20+/m1/s1.
What are the key properties of (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine?
(2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine has a molecular weight of 422.31 g/mol, XLogP of 6.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-methylpiperidine is sourced from PubChem (CID 158874929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).