[(3S)-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 67412506

IUPAC[(3S)-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)c3OC[C@@H]2CO)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)/t13-/m0/s1
InChIKeyCKJDUPIYRSXWAL-ZDUSSCGKSA-N
MW490.87 g/mol
LogP5.20
Rot. Bonds4

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

[(3S)-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 67412506) has the molecular formula C23H18ClF3N4O3 and a molecular weight of 490.87 g/mol. Its IUPAC name is [(3S)-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[(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol
PubChem CID67412506
Molecular FormulaC23H18ClF3N4O3
Molecular Weight490.87 g/mol
Exact Mass490.10
IUPAC Name[(3S)-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)c3OC[C@@H]2CO)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)/t13-/m0/s1
InChIKeyCKJDUPIYRSXWAL-ZDUSSCGKSA-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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Frequently Asked Questions

What is the IUPAC name of [(3S)-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 [(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol (CID 67412506) is [(3S)-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 [(3S)-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 [(3S)-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)c3OC[C@@H]2CO)nc1.
What is the InChIKey of [(3S)-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-ZDUSSCGKSA-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)/t13-/m0/s1.
What are the key properties of [(3S)-8-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-(5-methoxy-2-pyridinyl)-2,3-dihydro-1,4-benzoxazin-3-yl]methanol?
[(3S)-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 [(3S)-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 67412506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).