(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane

C17H16BrF3N2OS — CID 167628184

IUPAC(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Cc1cc(C(F)(F)F)ccn1.S
InChIInChI=1S/C17H14BrF3N2O.H2S/c1-10-2-3-11(15-9-16(18)23-24-15)6-12(10)7-14-8-13(4-5-22-14)17(19,20)21;/h2-6,8,15H,7,9H2,1H3;1H2/t15-;/m0./s1
InChIKeyNKHZEOSQKVLZAO-RSAXXLAASA-N
MW433.29 g/mol
LogP5.28
Rot. Bonds3

About (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane

(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane (PubChem CID 167628184) has the molecular formula C17H16BrF3N2OS and a molecular weight of 433.29 g/mol. Its IUPAC name is (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane.

Molecular Properties

Compound Name(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane
PubChem CID167628184
Molecular FormulaC17H16BrF3N2OS
Molecular Weight433.29 g/mol
Exact Mass432.01
IUPAC Name(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane
SMILESCc1ccc([C@@H]2CC(Br)=NO2)cc1Cc1cc(C(F)(F)F)ccn1.S
InChIInChI=1S/C17H14BrF3N2O.H2S/c1-10-2-3-11(15-9-16(18)23-24-15)6-12(10)7-14-8-13(4-5-22-14)17(19,20)21;/h2-6,8,15H,7,9H2,1H3;1H2/t15-;/m0./s1
InChIKeyNKHZEOSQKVLZAO-RSAXXLAASA-N
XLogP5.28
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
CID 155344184
2-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-5-methyl-N-[3-(trifluoromethyl)phenyl]pyridin-4-amine
CID 155344237
N-[5-[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine
CID 155344484
N-[5-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2-methylphenyl]-5-(trifluoromethyl)pyridin-3-amine
CID 155344190
3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 162640336
(4S,5S)-4-(4-methylphenyl)-5-pyridin-2-yl-4-(trifluoromethyl)-5H-1,3-oxazole
CID 139187377
(1R)-3-pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 154713575
(3,5-Dibutyl-2-pyridin-2-ylphenyl)methanol
CID 12104499
(3-Octyl-4-(pyridin-2-yl)phenyl)methanol
CID 170633593
1-(2-pyridinyl)-1-ethanone O-[4-(trifluoromethyl)benzyl]oxime
CID 9629181
1-[2-[2,6-Bis(trifluoromethyl)phenyl]-4-pyridinyl]-3-(dibutylamino)propan-1-ol
CID 20151711
2-Pyridin-2-yl-1-[4-(trifluoromethyl)phenyl]ethanol
CID 22719895

Frequently Asked Questions

What is the IUPAC name of (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane?
The IUPAC name of (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane (CID 167628184) is (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane.
What is the SMILES notation for (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane?
The canonical SMILES for (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane is Cc1ccc([C@@H]2CC(Br)=NO2)cc1Cc1cc(C(F)(F)F)ccn1.S.
What is the InChIKey of (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane?
The InChIKey is NKHZEOSQKVLZAO-RSAXXLAASA-N. The full InChI is InChI=1S/C17H14BrF3N2O.H2S/c1-10-2-3-11(15-9-16(18)23-24-15)6-12(10)7-14-8-13(4-5-22-14)17(19,20)21;/h2-6,8,15H,7,9H2,1H3;1H2/t15-;/m0./s1.
What are the key properties of (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane?
(5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane has a molecular weight of 433.29 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-bromo-5-[4-methyl-3-[[4-(trifluoromethyl)-2-pyridinyl]methyl]phenyl]-4,5-dihydro-1,2-oxazole;sulfane is sourced from PubChem (CID 167628184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).