N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

C28H18ClF7N4 — CID 16744751

IUPACN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H18ClF7N4/c29-20-7-9-24(37-15-20)26(14-16-4-2-1-3-5-16,18-10-19(28(34,35)36)12-21(30)11-18)40-25-38-22-8-6-17(27(31,32)33)13-23(22)39-25/h1-13,15H,14H2,(H2,38,39,40)
InChIKeyZNATYIGMKRKDRO-UHFFFAOYSA-N
MW578.92 g/mol
LogP8.39
Rot. Bonds6

About N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 16744751) has the molecular formula C28H18ClF7N4 and a molecular weight of 578.92 g/mol. Its IUPAC name is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID16744751
Molecular FormulaC28H18ClF7N4
Molecular Weight578.92 g/mol
Exact Mass578.11
IUPAC NameN-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H18ClF7N4/c29-20-7-9-24(37-15-20)26(14-16-4-2-1-3-5-16,18-10-19(28(34,35)36)12-21(30)11-18)40-25-38-22-8-6-17(27(31,32)33)13-23(22)39-25/h1-13,15H,14H2,(H2,38,39,40)
InChIKeyZNATYIGMKRKDRO-UHFFFAOYSA-N
XLogP8.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Liarozole
CID 60652
2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
Liarozole hydrochloride
CID 71454
1-[3-(6-fluoro-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-4-pyridinyl]piperidin-4-amine
CID 118057816
[1-[3-(3-chlorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]methanamine
CID 139392693
(3S)-1-[3-(3-chloro-5-fluorophenyl)-5-(4-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]pyrrolidin-3-amine
CID 139392711
3-[4-[(3S)-3-aminopyrrolidin-1-yl]-5-(4-chloro-1H-benzimidazol-2-yl)-3-pyridinyl]-5-fluorobenzonitrile
CID 139392859
1-[1-[3-(3-chloro-5-fluorophenyl)-5-(4,6-difluoro-1H-benzimidazol-2-yl)-4-pyridinyl]azetidin-3-yl]ethanamine
CID 139392904
1-[3-(3,5-dimethylphenyl)-5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-4-pyridinyl]piperidin-4-amine
CID 164610567
1-[3-(6-chloro-1H-benzimidazol-2-yl)-5-(3,5-dimethylphenyl)-4-pyridinyl]piperidin-4-amine
CID 164614320
1-[3-(3,5-dimethylphenyl)-5-(6-methyl-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164623072
1-[3-(3-chloro-5-fluorophenyl)-5-(6-fluoro-1H-benzimidazol-2-yl)-4-pyridinyl]piperidin-4-amine
CID 164627529

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 16744751) is N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(Nc2nc3ccc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is ZNATYIGMKRKDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClF7N4/c29-20-7-9-24(37-15-20)26(14-16-4-2-1-3-5-16,18-10-19(28(34,35)36)12-21(30)11-18)40-25-38-22-8-6-17(27(31,32)33)13-23(22)39-25/h1-13,15H,14H2,(H2,38,39,40).
What are the key properties of N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 578.92 g/mol, XLogP of 8.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 16744751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).