[2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol

C31H21F7N6O2 — CID 87796332

IUPAC[2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
SMILESCn1c(N(c2ccccc2)c2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c(CO)[nH]4)c3)ccc21
InChIInChI=1S/C31H21F7N6O2/c1-43-25-10-8-19(46-20-11-12-39-23(15-20)28-40-24(16-45)27(42-28)31(36,37)38)14-22(25)41-29(43)44(18-5-3-2-4-6-18)26-13-17(30(33,34)35)7-9-21(26)32/h2-15,45H,16H2,1H3,(H,40,42)
InChIKeyAZJFSNQLYQZZKZ-UHFFFAOYSA-N
MW642.54 g/mol
LogP8.29
Rot. Bonds7

About [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol

[2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol (PubChem CID 87796332) has the molecular formula C31H21F7N6O2 and a molecular weight of 642.54 g/mol. Its IUPAC name is [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol.

Molecular Properties

Compound Name[2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
PubChem CID87796332
Molecular FormulaC31H21F7N6O2
Molecular Weight642.54 g/mol
Exact Mass642.16
IUPAC Name[2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol
SMILESCn1c(N(c2ccccc2)c2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c(CO)[nH]4)c3)ccc21
InChIInChI=1S/C31H21F7N6O2/c1-43-25-10-8-19(46-20-11-12-39-23(15-20)28-40-24(16-45)27(42-28)31(36,37)38)14-22(25)41-29(43)44(18-5-3-2-4-6-18)26-13-17(30(33,34)35)7-9-21(26)32/h2-15,45H,16H2,1H3,(H,40,42)
InChIKeyAZJFSNQLYQZZKZ-UHFFFAOYSA-N
XLogP8.29
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.54
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
The IUPAC name of [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol (CID 87796332) is [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol.
What is the SMILES notation for [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
The canonical SMILES for [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol is Cn1c(N(c2ccccc2)c2cc(C(F)(F)F)ccc2F)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c(CO)[nH]4)c3)ccc21.
What is the InChIKey of [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
The InChIKey is AZJFSNQLYQZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F7N6O2/c1-43-25-10-8-19(46-20-11-12-39-23(15-20)28-40-24(16-45)27(42-28)31(36,37)38)14-22(25)41-29(43)44(18-5-3-2-4-6-18)26-13-17(30(33,34)35)7-9-21(26)32/h2-15,45H,16H2,1H3,(H,40,42).
What are the key properties of [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol?
[2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol has a molecular weight of 642.54 g/mol, XLogP of 8.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(N-[2-fluoro-5-(trifluoromethyl)phenyl]anilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(trifluoromethyl)-1H-imidazol-5-yl]methanol is sourced from PubChem (CID 87796332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).