[(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

C24H20BrF3N4O2 — CID 67094771

IUPAC[(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCCc1ccc(N2c3cccc(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C24H20BrF3N4O2/c1-2-13-6-7-20(29-10-13)32-15(11-33)12-34-22-16(4-3-5-19(22)32)23-30-18-9-14(24(26,27)28)8-17(25)21(18)31-23/h3-10,15,33H,2,11-12H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyGIPLWZNEQWDRGV-HNNXBMFYSA-N
MW533.35 g/mol
LogP5.86
Rot. Bonds4

About [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol

[(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 67094771) has the molecular formula C24H20BrF3N4O2 and a molecular weight of 533.35 g/mol. Its IUPAC name is [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID67094771
Molecular FormulaC24H20BrF3N4O2
Molecular Weight533.35 g/mol
Exact Mass532.07
IUPAC Name[(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCCc1ccc(N2c3cccc(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)c3OC[C@@H]2CO)nc1
InChIInChI=1S/C24H20BrF3N4O2/c1-2-13-6-7-20(29-10-13)32-15(11-33)12-34-22-16(4-3-5-19(22)32)23-30-18-9-14(24(26,27)28)8-17(25)21(18)31-23/h3-10,15,33H,2,11-12H2,1H3,(H,30,31)/t15-/m0/s1
InChIKeyGIPLWZNEQWDRGV-HNNXBMFYSA-N
XLogP5.86
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.35
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-Bromo-6-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-ethyl}-1H-benzimidazole
CID 25105246
4-[2-(8-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine
CID 46882067
[8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390912
[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 53390999
[(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412506
[(3S)-8-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
CID 67412556
4-[2-(6-bromo-3,4-dihydro-2H-chromen-3-yl)-3H-benzimidazol-5-yl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117076330
4-bromo-N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11179654
4-bromo-N-(4-pyridin-3-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11190124
4-bromo-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11236250
4-bromo-N-(4-imidazo[1,2-a]quinolin-9-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11555640
4-bromo-N-(4-imidazo[1,2-a]pyridin-8-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11691641

Frequently Asked Questions

What is the IUPAC name of [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 67094771) is [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is CCc1ccc(N2c3cccc(-c4nc5c(Br)cc(C(F)(F)F)cc5[nH]4)c3OC[C@@H]2CO)nc1.
What is the InChIKey of [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is GIPLWZNEQWDRGV-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H20BrF3N4O2/c1-2-13-6-7-20(29-10-13)32-15(11-33)12-34-22-16(4-3-5-19(22)32)23-30-18-9-14(24(26,27)28)8-17(25)21(18)31-23/h3-10,15,33H,2,11-12H2,1H3,(H,30,31)/t15-/m0/s1.
What are the key properties of [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 533.35 g/mol, XLogP of 5.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-8-[4-bromo-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-ethyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 67094771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).