tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate

C23H23ClF3N3O2 — CID 176890472

IUPACtert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCn1cnc(-c2cc(CCl)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H23ClF3N3O2/c1-22(2,3)32-21(31)30(17-8-6-16(7-9-17)23(25,26)27)20-10-5-15(12-24)11-18(20)19-13-29(4)14-28-19/h5-11,13-14H,12H2,1-4H3
InChIKeyUTFNJJJQTQTFBJ-UHFFFAOYSA-N
MW465.90 g/mol
LogP6.92
Rot. Bonds4

About tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate (PubChem CID 176890472) has the molecular formula C23H23ClF3N3O2 and a molecular weight of 465.90 g/mol. Its IUPAC name is tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
PubChem CID176890472
Molecular FormulaC23H23ClF3N3O2
Molecular Weight465.90 g/mol
Exact Mass465.14
IUPAC Nametert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
SMILESCn1cnc(-c2cc(CCl)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H23ClF3N3O2/c1-22(2,3)32-21(31)30(17-8-6-16(7-9-17)23(25,26)27)20-10-5-15(12-24)11-18(20)19-13-29(4)14-28-19/h5-11,13-14H,12H2,1-4H3
InChIKeyUTFNJJJQTQTFBJ-UHFFFAOYSA-N
XLogP6.92
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 163393583
tert-butyl N-[5-ethenyl-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
CID 163393827
tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate
CID 160656346
tert-butyl N-[5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;ethane
CID 164595979
2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393543
tert-butyl N-[4-(difluoromethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate;tert-butyl N-[4-formyl-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate;tert-butyl N-[4-(hydroxymethyl)-2-(2-propyltetrazol-5-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate;2-[5-[5-(difluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]phenyl]tetrazol-2-yl]ethanol
CID 160656343
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
4-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(1-methylimidazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 163393605
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
4-ethylsulfonyl-2-(1-methylimidazol-4-yl)-N-[4-(trifluoromethyl)phenyl]aniline
CID 159363476
1-[[3-(1-methylimidazol-4-yl)-4-[4-(trifluoromethyl)anilino]phenyl]methyl]imidazolidin-2-one
CID 170739668
tert-butyl N-methyl-N-[4-[4-(trifluoromethyl)phenoxy]phenyl]carbamate
CID 171654852

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate (CID 176890472) is tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate is Cn1cnc(-c2cc(CCl)ccc2N(C(=O)OC(C)(C)C)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is UTFNJJJQTQTFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N3O2/c1-22(2,3)32-21(31)30(17-8-6-16(7-9-17)23(25,26)27)20-10-5-15(12-24)11-18(20)19-13-29(4)14-28-19/h5-11,13-14H,12H2,1-4H3.
What are the key properties of tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 465.90 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(chloromethyl)-2-(1-methylimidazol-4-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 176890472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).