methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate

C30H29F3N4O2 — CID 58217304

IUPACmethyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(C(F)(F)F)n(CC(C)C)c13)n2CCCc1ccccc1
InChIInChI=1S/C30H29F3N4O2/c1-19(2)18-37-26-22(12-7-13-23(26)35-29(37)30(31,32)33)27-34-24-17-21(28(38)39-3)14-15-25(24)36(27)16-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-15,17,19H,8,11,16,18H2,1-3H3
InChIKeyCYTTVLYFJFABGK-UHFFFAOYSA-N
MW534.58 g/mol
LogP7.15
Rot. Bonds8

About methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate

methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate (PubChem CID 58217304) has the molecular formula C30H29F3N4O2 and a molecular weight of 534.58 g/mol. Its IUPAC name is methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
PubChem CID58217304
Molecular FormulaC30H29F3N4O2
Molecular Weight534.58 g/mol
Exact Mass534.22
IUPAC Namemethyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(-c1cccc3nc(C(F)(F)F)n(CC(C)C)c13)n2CCCc1ccccc1
InChIInChI=1S/C30H29F3N4O2/c1-19(2)18-37-26-22(12-7-13-23(26)35-29(37)30(31,32)33)27-34-24-17-21(28(38)39-3)14-15-25(24)36(27)16-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-15,17,19H,8,11,16,18H2,1-3H3
InChIKeyCYTTVLYFJFABGK-UHFFFAOYSA-N
XLogP7.15
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate (CID 58217304) is methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(-c1cccc3nc(C(F)(F)F)n(CC(C)C)c13)n2CCCc1ccccc1.
What is the InChIKey of methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
The InChIKey is CYTTVLYFJFABGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O2/c1-19(2)18-37-26-22(12-7-13-23(26)35-29(37)30(31,32)33)27-34-24-17-21(28(38)39-3)14-15-25(24)36(27)16-8-11-20-9-5-4-6-10-20/h4-7,9-10,12-15,17,19H,8,11,16,18H2,1-3H3.
What are the key properties of methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate?
methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 7.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-4-yl]-1-(3-phenylpropyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 58217304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).