1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine

C26H26F3N3O2 — CID 139536158

IUPAC1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine
SMILES[H]/N=c1/n(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2n1[C@H](COC)Cc1ccc(C)cc1
InChIInChI=1S/C26H26F3N3O2/c1-18-7-9-19(10-8-18)15-21(17-33-2)32-24-6-4-3-5-23(24)31(25(32)30)16-20-11-13-22(14-12-20)34-26(27,28)29/h3-14,21,30H,15-17H2,1-2H3/b30-25-/t21-/m0/s1
InChIKeyQNFYAPPZXNNYQW-HVDXQADKSA-N
MW469.51 g/mol
LogP5.61
Rot. Bonds8

About 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine

1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine (PubChem CID 139536158) has the molecular formula C26H26F3N3O2 and a molecular weight of 469.51 g/mol. Its IUPAC name is 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine.

Molecular Properties

Compound Name1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine
PubChem CID139536158
Molecular FormulaC26H26F3N3O2
Molecular Weight469.51 g/mol
Exact Mass469.20
IUPAC Name1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine
SMILES[H]/N=c1/n(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2n1[C@H](COC)Cc1ccc(C)cc1
InChIInChI=1S/C26H26F3N3O2/c1-18-7-9-19(10-8-18)15-21(17-33-2)32-24-6-4-3-5-23(24)31(25(32)30)16-20-11-13-22(14-12-20)34-26(27,28)29/h3-14,21,30H,15-17H2,1-2H3/b30-25-/t21-/m0/s1
InChIKeyQNFYAPPZXNNYQW-HVDXQADKSA-N
XLogP5.61
TPSA52.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine?
The IUPAC name of 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine (CID 139536158) is 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine.
What is the SMILES notation for 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine?
The canonical SMILES for 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine is [H]/N=c1/n(Cc2ccc(OC(F)(F)F)cc2)c2ccccc2n1[C@H](COC)Cc1ccc(C)cc1.
What is the InChIKey of 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine?
The InChIKey is QNFYAPPZXNNYQW-HVDXQADKSA-N. The full InChI is InChI=1S/C26H26F3N3O2/c1-18-7-9-19(10-8-18)15-21(17-33-2)32-24-6-4-3-5-23(24)31(25(32)30)16-20-11-13-22(14-12-20)34-26(27,28)29/h3-14,21,30H,15-17H2,1-2H3/b30-25-/t21-/m0/s1.
What are the key properties of 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine?
1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine has a molecular weight of 469.51 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methoxy-3-(4-methylphenyl)propan-2-yl]-3-[[4-(trifluoromethoxy)phenyl]methyl]benzimidazol-2-imine is sourced from PubChem (CID 139536158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).