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

C21H19BrF5NO — CID 135283902

IUPAC(2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine
SMILESFc1ccc([C@@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(Br)c(F)cc32)cc1
InChIInChI=1S/C21H19BrF5NO/c22-16-11-20-15(10-17(16)24)18(6-8-29-20)28-7-5-13(21(25,26)27)9-19(28)12-1-3-14(23)4-2-12/h1-4,10-11,13,18-19H,5-9H2/t13-,18-,19-/m0/s1
InChIKeyGSXQTKSJJFHMMY-AGRHKRQWSA-N
MW476.28 g/mol
LogP6.57
Rot. Bonds2

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

(2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine (PubChem CID 135283902) has the molecular formula C21H19BrF5NO and a molecular weight of 476.28 g/mol. Its IUPAC name is (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name(2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine
PubChem CID135283902
Molecular FormulaC21H19BrF5NO
Molecular Weight476.28 g/mol
Exact Mass475.06
IUPAC Name(2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine
SMILESFc1ccc([C@@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(Br)c(F)cc32)cc1
InChIInChI=1S/C21H19BrF5NO/c22-16-11-20-15(10-17(16)24)18(6-8-29-20)28-7-5-13(21(25,26)27)9-19(28)12-1-3-14(23)4-2-12/h1-4,10-11,13,18-19H,5-9H2/t13-,18-,19-/m0/s1
InChIKeyGSXQTKSJJFHMMY-AGRHKRQWSA-N
XLogP6.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.28
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine?
The IUPAC name of (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine (CID 135283902) is (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine.
What is the SMILES notation for (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine?
The canonical SMILES for (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine is Fc1ccc([C@@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(Br)c(F)cc32)cc1.
What is the InChIKey of (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine?
The InChIKey is GSXQTKSJJFHMMY-AGRHKRQWSA-N. The full InChI is InChI=1S/C21H19BrF5NO/c22-16-11-20-15(10-17(16)24)18(6-8-29-20)28-7-5-13(21(25,26)27)9-19(28)12-1-3-14(23)4-2-12/h1-4,10-11,13,18-19H,5-9H2/t13-,18-,19-/m0/s1.
What are the key properties of (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine?
(2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine has a molecular weight of 476.28 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(4S)-7-bromo-6-fluoro-3,4-dihydro-2H-chromen-4-yl]-2-(4-fluorophenyl)-4-(trifluoromethyl)piperidine is sourced from PubChem (CID 135283902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).