2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile

C27H24F3N3S — CID 163275992

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile
SMILESCn1c(-c2cccc(C#N)c2SCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H24F3N3S/c1-26(2,3)19-10-8-17(9-11-19)16-34-24-18(15-31)6-5-7-21(24)25-32-22-14-20(27(28,29)30)12-13-23(22)33(25)4/h5-14H,16H2,1-4H3
InChIKeyDMGQTNJYFVRKBP-UHFFFAOYSA-N
MW479.57 g/mol
LogP7.72
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile

2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile (PubChem CID 163275992) has the molecular formula C27H24F3N3S and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile
PubChem CID163275992
Molecular FormulaC27H24F3N3S
Molecular Weight479.57 g/mol
Exact Mass479.16
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile
SMILESCn1c(-c2cccc(C#N)c2SCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C27H24F3N3S/c1-26(2,3)19-10-8-17(9-11-19)16-34-24-18(15-31)6-5-7-21(24)25-32-22-14-20(27(28,29)30)12-13-23(22)33(25)4/h5-14H,16H2,1-4H3
InChIKeyDMGQTNJYFVRKBP-UHFFFAOYSA-N
XLogP7.72
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.57
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-Tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]sulfonyl-difluoromethyl]benzonitrile
CID 44449256
2-Ethyl-6-methyl-1-(4-phenylsulfanylbutyl)benzimidazole
CID 134816032
US10179123, Example 2-26
CID 124188195
2-[4-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-methylbenzimidazole
CID 24881242
2-[4-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-propylbenzimidazole
CID 24881243
2-[4-[2-(4,4-Dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]-1-ethylbenzimidazole
CID 24882245
1-Butyl-2-[4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]benzimidazole
CID 24882246
2-Ethyl-6-methyl-1-[3-(p-tolylsulfanyl)propyl]benzimidazole
CID 122190779
2-Benzylsulfanyl-1-(2-phenylethyl)-5-(trifluoromethyl)benzimidazole
CID 2725768
US10179123, Example 2-25
CID 124188479
Benzonitrile, 3-(1H,3H-naphtho[2',3':4,5]imidazo[1,2-c]thiazol-1-yl)-
CID 486590
3-[[2-[1-[4-(2-Methylpropyl)phenyl]ethyl]benzimidazol-1-yl]methyl]benzonitrile
CID 70688121

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile (CID 163275992) is 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile is Cn1c(-c2cccc(C#N)c2SCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile?
The InChIKey is DMGQTNJYFVRKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3S/c1-26(2,3)19-10-8-17(9-11-19)16-34-24-18(15-31)6-5-7-21(24)25-32-22-14-20(27(28,29)30)12-13-23(22)33(25)4/h5-14H,16H2,1-4H3.
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile?
2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile has a molecular weight of 479.57 g/mol, XLogP of 7.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-3-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]benzonitrile is sourced from PubChem (CID 163275992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).