[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

C30H33F3N4O2 — CID 22955850

IUPAC[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(Cc2nc3ccccc3n2CC)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C30H33F3N4O2/c1-5-36(6-2)23-15-16-24(20(4)17-23)35-29(38)39-27(21-11-10-12-22(18-21)30(31,32)33)19-28-34-25-13-8-9-14-26(25)37(28)7-3/h8-18,27H,5-7,19H2,1-4H3,(H,35,38)
InChIKeyKHEZLKUTKMMELW-UHFFFAOYSA-N
MW538.61 g/mol
LogP7.76
Rot. Bonds9

About [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22955850) has the molecular formula C30H33F3N4O2 and a molecular weight of 538.61 g/mol. Its IUPAC name is [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22955850
Molecular FormulaC30H33F3N4O2
Molecular Weight538.61 g/mol
Exact Mass538.26
IUPAC Name[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(Cc2nc3ccccc3n2CC)c2cccc(C(F)(F)F)c2)c(C)c1
InChIInChI=1S/C30H33F3N4O2/c1-5-36(6-2)23-15-16-24(20(4)17-23)35-29(38)39-27(21-11-10-12-22(18-21)30(31,32)33)19-28-34-25-13-8-9-14-26(25)37(28)7-3/h8-18,27H,5-7,19H2,1-4H3,(H,35,38)
InChIKeyKHEZLKUTKMMELW-UHFFFAOYSA-N
XLogP7.76
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22955850) is [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(Cc2nc3ccccc3n2CC)c2cccc(C(F)(F)F)c2)c(C)c1.
What is the InChIKey of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is KHEZLKUTKMMELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O2/c1-5-36(6-2)23-15-16-24(20(4)17-23)35-29(38)39-27(21-11-10-12-22(18-21)30(31,32)33)19-28-34-25-13-8-9-14-26(25)37(28)7-3/h8-18,27H,5-7,19H2,1-4H3,(H,35,38).
What are the key properties of [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
[2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 538.61 g/mol, XLogP of 7.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylbenzimidazol-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22955850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).