N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine

C23H13ClF6N6O — CID 89375601

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cnc(-c2cc(Oc3ccc4nc(Nc5ccc(Cl)c(C(F)(F)F)c5)[nH]c4c3)ccn2)[nH]1
InChIInChI=1S/C23H13ClF6N6O/c24-15-3-1-11(7-14(15)22(25,26)27)33-21-34-16-4-2-12(8-17(16)35-21)37-13-5-6-31-18(9-13)20-32-10-19(36-20)23(28,29)30/h1-10H,(H,32,36)(H2,33,34,35)
InChIKeyFRKRFRBOGSTTBU-UHFFFAOYSA-N
MW538.84 g/mol
LogP7.57
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine (PubChem CID 89375601) has the molecular formula C23H13ClF6N6O and a molecular weight of 538.84 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
PubChem CID89375601
Molecular FormulaC23H13ClF6N6O
Molecular Weight538.84 g/mol
Exact Mass538.07
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cnc(-c2cc(Oc3ccc4nc(Nc5ccc(Cl)c(C(F)(F)F)c5)[nH]c4c3)ccn2)[nH]1
InChIInChI=1S/C23H13ClF6N6O/c24-15-3-1-11(7-14(15)22(25,26)27)33-21-34-16-4-2-12(8-17(16)35-21)37-13-5-6-31-18(9-13)20-32-10-19(36-20)23(28,29)30/h1-10H,(H,32,36)(H2,33,34,35)
InChIKeyFRKRFRBOGSTTBU-UHFFFAOYSA-N
XLogP7.57
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.84
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine (CID 89375601) is N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine is FC(F)(F)c1cnc(-c2cc(Oc3ccc4nc(Nc5ccc(Cl)c(C(F)(F)F)c5)[nH]c4c3)ccn2)[nH]1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
The InChIKey is FRKRFRBOGSTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF6N6O/c24-15-3-1-11(7-14(15)22(25,26)27)33-21-34-16-4-2-12(8-17(16)35-21)37-13-5-6-31-18(9-13)20-32-10-19(36-20)23(28,29)30/h1-10H,(H,32,36)(H2,33,34,35).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine has a molecular weight of 538.84 g/mol, XLogP of 7.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine is sourced from PubChem (CID 89375601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).