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

C23H18ClF3N4O3 — CID 53390999

IUPAC[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H18ClF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30)
InChIKeyCKJDUPIYRSXWAL-UHFFFAOYSA-N
MW490.87 g/mol
LogP5.20
Rot. Bonds4

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

[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (PubChem CID 53390999) has the molecular formula C23H18ClF3N4O3 and a molecular weight of 490.87 g/mol. Its IUPAC name is [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.

Molecular Properties

Compound Name[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID53390999
Molecular FormulaC23H18ClF3N4O3
Molecular Weight490.87 g/mol
Exact Mass490.10
IUPAC Name[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
SMILESCOc1ccc(N2c3cccc(-c4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1
InChIInChI=1S/C23H18ClF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30)
InChIKeyCKJDUPIYRSXWAL-UHFFFAOYSA-N
XLogP5.20
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.87
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
CID 146450391
4-(1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl)-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146450437
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)pyridin-2-amine
CID 146469213
4-[(4aS,8aS)-1,2,3,4a,5,7,8,8a-octahydropyrido[3,4-b][1,4]oxazin-6-yl]-5-(3-chloro-5-fluorophenyl)-3-(6-fluoro-4-methoxy-1H-benzimidazol-2-yl)-N-methylpyridin-2-amine
CID 163199982
[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
[(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-chloro-N-(4-pyridin-4-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11304270
4-chloro-N-(4-pyridin-3-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11338669
N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11408561
4-chloro-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11442849
4-chloro-N-(4-imidazo[1,2-a]quinolin-9-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11511569

Frequently Asked Questions

What is the IUPAC name of [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The IUPAC name of [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) is [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol.
What is the SMILES notation for [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The canonical SMILES for [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is COc1ccc(N2c3cccc(-c4nc5c(Cl)cc(C(F)(F)F)cc5[nH]4)c3OCC2CO)nc1.
What is the InChIKey of [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
The InChIKey is CKJDUPIYRSXWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N4O3/c1-33-14-5-6-19(28-9-14)31-13(10-32)11-34-21-15(3-2-4-18(21)31)22-29-17-8-12(23(25,26)27)7-16(24)20(17)30-22/h2-9,13,32H,10-11H2,1H3,(H,29,30).
What are the key properties of [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol has a molecular weight of 490.87 g/mol, XLogP of 5.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol is sourced from PubChem (CID 53390999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).