tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate

C20H19F4N3O3 — CID 168825583

IUPACtert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3F)cc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C20H19F4N3O3/c1-19(2,3)30-18(28)26-11-7-14(17-16(8-11)27(4)10-25-17)13-6-5-12(9-15(13)21)29-20(22,23)24/h5-10H,1-4H3,(H,26,28)
InChIKeyVZXAECHCHHBPKZ-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.62
Rot. Bonds3

About tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate

tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate (PubChem CID 168825583) has the molecular formula C20H19F4N3O3 and a molecular weight of 425.38 g/mol. Its IUPAC name is tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate
PubChem CID168825583
Molecular FormulaC20H19F4N3O3
Molecular Weight425.38 g/mol
Exact Mass425.14
IUPAC Nametert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate
SMILESCn1cnc2c(-c3ccc(OC(F)(F)F)cc3F)cc(NC(=O)OC(C)(C)C)cc21
InChIInChI=1S/C20H19F4N3O3/c1-19(2,3)30-18(28)26-11-7-14(17-16(8-11)27(4)10-25-17)13-6-5-12(9-15(13)21)29-20(22,23)24/h5-10H,1-4H3,(H,26,28)
InChIKeyVZXAECHCHHBPKZ-UHFFFAOYSA-N
XLogP5.62
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]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

6-bromo-1-methyl-4-[4-(trifluoromethoxy)phenyl]benzimidazole
CID 168825423
methyl 2-[[3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazole-5-carbonyl]amino]prop-2-enoate
CID 168825471
tert-butyl N-[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]carbamate
CID 131743232
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
2-[2-fluoro-4-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 123962204
tert-butyl N-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]carbamate
CID 155894591
tert-butyl N-[2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]phenyl]carbamate
CID 107240649
tert-butyl N-[2-(difluoromethoxy)-4-pyridinyl]carbamate
CID 175169131
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
tert-butyl N-(1-methyl-2-oxo-4-pyridinyl)carbamate
CID 91971207
tert-butyl N-imidazo[1,2-a]pyridin-6-ylcarbamate
CID 137368600
tert-butyl N-[3-(2-methyltriazol-4-yl)phenyl]carbamate
CID 166844908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate (CID 168825583) is tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate is Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3F)cc(NC(=O)OC(C)(C)C)cc21.
What is the InChIKey of tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate?
The InChIKey is VZXAECHCHHBPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N3O3/c1-19(2,3)30-18(28)26-11-7-14(17-16(8-11)27(4)10-25-17)13-6-5-12(9-15(13)21)29-20(22,23)24/h5-10H,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate?
tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate has a molecular weight of 425.38 g/mol, XLogP of 5.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-[2-fluoro-4-(trifluoromethoxy)phenyl]-3-methylbenzimidazol-5-yl]carbamate is sourced from PubChem (CID 168825583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).