N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine

C27H24F4N6O2 — CID 71211177

IUPACN-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCn1c(Nc2ccc(F)c(C3CCOC3)c2)nc2cc(Oc3ccnc(C4=NCC(C(F)(F)F)N4)c3)ccc21
InChIInChI=1S/C27H24F4N6O2/c1-37-23-5-3-17(39-18-6-8-32-22(12-18)25-33-13-24(36-25)27(29,30)31)11-21(23)35-26(37)34-16-2-4-20(28)19(10-16)15-7-9-38-14-15/h2-6,8,10-12,15,24H,7,9,13-14H2,1H3,(H,33,36)(H,34,35)
InChIKeyATAKISDRASHUNH-UHFFFAOYSA-N
MW540.52 g/mol
LogP5.43
Rot. Bonds6

About N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine

N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (PubChem CID 71211177) has the molecular formula C27H24F4N6O2 and a molecular weight of 540.52 g/mol. Its IUPAC name is N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
PubChem CID71211177
Molecular FormulaC27H24F4N6O2
Molecular Weight540.52 g/mol
Exact Mass540.19
IUPAC NameN-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
SMILESCn1c(Nc2ccc(F)c(C3CCOC3)c2)nc2cc(Oc3ccnc(C4=NCC(C(F)(F)F)N4)c3)ccc21
InChIInChI=1S/C27H24F4N6O2/c1-37-23-5-3-17(39-18-6-8-32-22(12-18)25-33-13-24(36-25)27(29,30)31)11-21(23)35-26(37)34-16-2-4-20(28)19(10-16)15-7-9-38-14-15/h2-6,8,10-12,15,24H,7,9,13-14H2,1H3,(H,33,36)(H,34,35)
InChIKeyATAKISDRASHUNH-UHFFFAOYSA-N
XLogP5.43
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The IUPAC name of N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine (CID 71211177) is N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine.
What is the SMILES notation for N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The canonical SMILES for N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is Cn1c(Nc2ccc(F)c(C3CCOC3)c2)nc2cc(Oc3ccnc(C4=NCC(C(F)(F)F)N4)c3)ccc21.
What is the InChIKey of N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
The InChIKey is ATAKISDRASHUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N6O2/c1-37-23-5-3-17(39-18-6-8-32-22(12-18)25-33-13-24(36-25)27(29,30)31)11-21(23)35-26(37)34-16-2-4-20(28)19(10-16)15-7-9-38-14-15/h2-6,8,10-12,15,24H,7,9,13-14H2,1H3,(H,33,36)(H,34,35).
What are the key properties of N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine?
N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine has a molecular weight of 540.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine is sourced from PubChem (CID 71211177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).