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

C28H17Cl2F7N4 — CID 16743069

IUPAC4-chloro-N-[(1R)-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)(Nc2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H17Cl2F7N4/c29-19-6-7-23(38-14-19)26(13-15-4-2-1-3-5-15,16-8-17(27(32,33)34)10-20(31)9-16)41-25-39-22-12-18(28(35,36)37)11-21(30)24(22)40-25/h1-12,14H,13H2,(H2,39,40,41)/t26-/m1/s1
InChIKeyTWCUNQZZBGWLCN-AREMUKBSSA-N
MW613.36 g/mol
LogP9.04
Rot. Bonds6

About 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine

4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (PubChem CID 16743069) has the molecular formula C28H17Cl2F7N4 and a molecular weight of 613.36 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
PubChem CID16743069
Molecular FormulaC28H17Cl2F7N4
Molecular Weight613.36 g/mol
Exact Mass612.07
IUPAC Name4-chloro-N-[(1R)-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)(Nc2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H17Cl2F7N4/c29-19-6-7-23(38-14-19)26(13-15-4-2-1-3-5-15,16-8-17(27(32,33)34)10-20(31)9-16)41-25-39-22-12-18(28(35,36)37)11-21(30)24(22)40-25/h1-12,14H,13H2,(H2,39,40,41)/t26-/m1/s1
InChIKeyTWCUNQZZBGWLCN-AREMUKBSSA-N
XLogP9.04
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.36
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The IUPAC name of 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine (CID 16743069) is 4-chloro-N-[(1R)-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 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The canonical SMILES for 4-chloro-N-[(1R)-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)(Nc2nc3c(Cl)cc(C(F)(F)F)cc3[nH]2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
The InChIKey is TWCUNQZZBGWLCN-AREMUKBSSA-N. The full InChI is InChI=1S/C28H17Cl2F7N4/c29-19-6-7-23(38-14-19)26(13-15-4-2-1-3-5-15,16-8-17(27(32,33)34)10-20(31)9-16)41-25-39-22-12-18(28(35,36)37)11-21(30)24(22)40-25/h1-12,14H,13H2,(H2,39,40,41)/t26-/m1/s1.
What are the key properties of 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine?
4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine has a molecular weight of 613.36 g/mol, XLogP of 9.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 16743069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).