tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C19H21F4N3O2 — CID 69158608

IUPACtert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-9-8-14-15(11-25)26(16(24-14)19(21,22)23)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyVOAZPHNZNSIYTO-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 69158608) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID69158608
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Nametert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-9-8-14-15(11-25)26(16(24-14)19(21,22)23)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3
InChIKeyVOAZPHNZNSIYTO-UHFFFAOYSA-N
XLogP4.38
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;ethane
CID 144973678
tert-butyl 1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214335
tert-butyl 2-tert-butyl-4-(4-fluorophenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 66616460
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 3-(2,2-difluoroethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 138671816
tert-butyl 2-(4-fluorophenyl)-3-[(4-methylphenyl)methylamino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 143767824
4-[(4-fluorophenyl)methyl]-7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-1,7-naphthyridine-2-carboxylic acid
CID 134307085
tert-butyl 1-[1-(4-fluorophenyl)ethyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 118570103
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
tert-butyl 4-chloro-2-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 71742291
tert-butyl 7-benzyl-8-oxo-2,3,7,12-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-12-carboxylate
CID 155445972
tert-butyl 2-[4-[2-(4-chlorophenyl)ethyl]phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 126618836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 69158608) is tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C(F)(F)F)n(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is VOAZPHNZNSIYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c1-18(2,3)28-17(27)25-9-8-14-15(11-25)26(16(24-14)19(21,22)23)10-12-4-6-13(20)7-5-12/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 399.39 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-fluorophenyl)methyl]-2-(trifluoromethyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 69158608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).