tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane

C36H40Cl2FI3N6O3 — CID 163647784

IUPACtert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane
SMILESC.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.O=C(NCCc1cnc(-c2ccc(Cl)cc2)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C18H15ClFN3O.C16H20ClN3O2.CHI3.CH4/c19-14-5-1-12(2-6-14)17-22-11-16(23-17)9-10-21-18(24)13-3-7-15(20)8-4-13;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h1-8,11H,9-10H2,(H,21,24)(H,22,23);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4
InChIKeyIJSIMQNQOWSMRA-UHFFFAOYSA-N
MW1075.37 g/mol
LogP10.85
Rot. Bonds9

About tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane

tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane (PubChem CID 163647784) has the molecular formula C36H40Cl2FI3N6O3 and a molecular weight of 1075.37 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane
PubChem CID163647784
Molecular FormulaC36H40Cl2FI3N6O3
Molecular Weight1075.37 g/mol
Exact Mass1073.97
IUPAC Nametert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane
SMILESC.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.O=C(NCCc1cnc(-c2ccc(Cl)cc2)[nH]1)c1ccc(F)cc1
InChIInChI=1S/C18H15ClFN3O.C16H20ClN3O2.CHI3.CH4/c19-14-5-1-12(2-6-14)17-22-11-16(23-17)9-10-21-18(24)13-3-7-15(20)8-4-13;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h1-8,11H,9-10H2,(H,21,24)(H,22,23);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4
InChIKeyIJSIMQNQOWSMRA-UHFFFAOYSA-N
XLogP10.85
TPSA124.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001075.37
LogP ≤ 510.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;2-(4-chlorophenyl)-5-(2-nitroethyl)-1H-imidazole;diiodomethane;iodoform;methane
CID 163964642
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]hexanamide;iodoform;methane
CID 163427562
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide;iodoform;methane
CID 163631652
(E)-N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-3-(4-fluorophenyl)prop-2-enamide
CID 166721195
4-chloro-N-[2-(2-methyl-1H-imidazol-5-yl)ethyl]benzamide
CID 110666505
tert-butyl N-[2-[2-(5-fluoro-2-methoxyphenyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 101450134
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246
tert-butyl N-[3-[[3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]-1H-indazole-5-carbonyl]amino]propyl]carbamate
CID 172633260
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 546504
tert-butyl N-[2-[[5-(4-fluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethyl]carbamate
CID 54185529
tert-butyl N-[2-(2-butyl-1H-imidazol-5-yl)ethyl]carbamate
CID 22414662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane?
The IUPAC name of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane (CID 163647784) is tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane.
What is the SMILES notation for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane?
The canonical SMILES for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane is C.CC(C)(C)OC(=O)NCCc1cnc(-c2ccc(Cl)cc2)[nH]1.IC(I)I.O=C(NCCc1cnc(-c2ccc(Cl)cc2)[nH]1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane?
The InChIKey is IJSIMQNQOWSMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O.C16H20ClN3O2.CHI3.CH4/c19-14-5-1-12(2-6-14)17-22-11-16(23-17)9-10-21-18(24)13-3-7-15(20)8-4-13;1-16(2,3)22-15(21)18-9-8-13-10-19-14(20-13)11-4-6-12(17)7-5-11;2-1(3)4;/h1-8,11H,9-10H2,(H,21,24)(H,22,23);4-7,10H,8-9H2,1-3H3,(H,18,21)(H,19,20);1H;1H4.
What are the key properties of tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane?
tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane has a molecular weight of 1075.37 g/mol, XLogP of 10.85, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]carbamate;N-[2-[2-(4-chlorophenyl)-1H-imidazol-5-yl]ethyl]-4-fluorobenzamide;iodoform;methane is sourced from PubChem (CID 163647784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).