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

C29H17ClF6N6O — CID 143424823

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2nc3ccc(Oc4ccnc(-c5nc(-c6ccccc6)c(C(F)(F)F)[nH]5)c4)cc3[nH]2)c1
InChIInChI=1S/C29H17ClF6N6O/c30-19-8-6-16(28(31,32)33)12-21(19)39-27-38-20-9-7-17(13-22(20)40-27)43-18-10-11-37-23(14-18)26-41-24(15-4-2-1-3-5-15)25(42-26)29(34,35)36/h1-14H,(H,41,42)(H2,38,39,40)
InChIKeyMBHQJDQWSHOJIU-UHFFFAOYSA-N
MW614.94 g/mol
LogP9.24
Rot. Bonds6

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine (PubChem CID 143424823) has the molecular formula C29H17ClF6N6O and a molecular weight of 614.94 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
PubChem CID143424823
Molecular FormulaC29H17ClF6N6O
Molecular Weight614.94 g/mol
Exact Mass614.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1ccc(Cl)c(Nc2nc3ccc(Oc4ccnc(-c5nc(-c6ccccc6)c(C(F)(F)F)[nH]5)c4)cc3[nH]2)c1
InChIInChI=1S/C29H17ClF6N6O/c30-19-8-6-16(28(31,32)33)12-21(19)39-27-38-20-9-7-17(13-22(20)40-27)43-18-10-11-37-23(14-18)26-41-24(15-4-2-1-3-5-15)25(42-26)29(34,35)36/h1-14H,(H,41,42)(H2,38,39,40)
InChIKeyMBHQJDQWSHOJIU-UHFFFAOYSA-N
XLogP9.24
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.94
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine (CID 143424823) is N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine is FC(F)(F)c1ccc(Cl)c(Nc2nc3ccc(Oc4ccnc(-c5nc(-c6ccccc6)c(C(F)(F)F)[nH]5)c4)cc3[nH]2)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
The InChIKey is MBHQJDQWSHOJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClF6N6O/c30-19-8-6-16(28(31,32)33)12-21(19)39-27-38-20-9-7-17(13-22(20)40-27)43-18-10-11-37-23(14-18)26-41-24(15-4-2-1-3-5-15)25(42-26)29(34,35)36/h1-14H,(H,41,42)(H2,38,39,40).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine has a molecular weight of 614.94 g/mol, XLogP of 9.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-6-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine is sourced from PubChem (CID 143424823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).