tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate

C32H28F4N6O4 — CID 69425421

IUPACtert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate
SMILES[H]/N=c1/n(Cc2ccccc2)c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nc3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C32H28F4N6O4/c1-31(2,3)46-30(44)42-25-13-10-21(16-26(25)41(28(42)37)18-19-7-5-4-6-8-19)45-22-11-14-27(38-17-22)40-29(43)39-24-15-20(32(34,35)36)9-12-23(24)33/h4-17,37H,18H2,1-3H3,(H2,38,39,40,43)/b37-28-
InChIKeyZHCWTLKQQNXVEY-FSUXQIQLSA-N
MW636.61 g/mol
LogP7.74
Rot. Bonds6

About tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate

tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate (PubChem CID 69425421) has the molecular formula C32H28F4N6O4 and a molecular weight of 636.61 g/mol. Its IUPAC name is tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate
PubChem CID69425421
Molecular FormulaC32H28F4N6O4
Molecular Weight636.61 g/mol
Exact Mass636.21
IUPAC Nametert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate
SMILES[H]/N=c1/n(Cc2ccccc2)c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nc3)ccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C32H28F4N6O4/c1-31(2,3)46-30(44)42-25-13-10-21(16-26(25)41(28(42)37)18-19-7-5-4-6-8-19)45-22-11-14-27(38-17-22)40-29(43)39-24-15-20(32(34,35)36)9-12-23(24)33/h4-17,37H,18H2,1-3H3,(H2,38,39,40,43)/b37-28-
InChIKeyZHCWTLKQQNXVEY-FSUXQIQLSA-N
XLogP7.74
TPSA123.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate 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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(5-methyl-2-pyridinyl)urea
CID 71260039
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-pyridin-2-ylurea
CID 141145746
tert-butyl N-[[3-cyano-4-[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]amino]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 67329746
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3-ethyl-2-iminobenzimidazol-1-yl)acetamide
CID 129348181
N-[2-fluoro-5-(trifluoromethyl)phenyl]-5-[6-(methylsulfanyloxymethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 129044998
1-[4-[(4-chloro-2-methylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11605360
3-benzyl-N-[2-methoxy-5-(trifluoromethyl)phenyl]-2-oxo-1H-imidazole-4-carboxamide
CID 112523286
1-(5-chloro-2-pyridinyl)-3-(2-fluorophenyl)urea
CID 901016
methane;methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1H-imidazo[4,5-b]pyridin-2-yl]carbamate;hydrochloride
CID 160581927
1-benzyl-3-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-imine
CID 1050683
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(2-methyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]urea
CID 11547086
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate (CID 69425421) is tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate is [H]/N=c1/n(Cc2ccccc2)c2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)nc3)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate?
The InChIKey is ZHCWTLKQQNXVEY-FSUXQIQLSA-N. The full InChI is InChI=1S/C32H28F4N6O4/c1-31(2,3)46-30(44)42-25-13-10-21(16-26(25)41(28(42)37)18-19-7-5-4-6-8-19)45-22-11-14-27(38-17-22)40-29(43)39-24-15-20(32(34,35)36)9-12-23(24)33/h4-17,37H,18H2,1-3H3,(H2,38,39,40,43)/b37-28-.
What are the key properties of tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate?
tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate has a molecular weight of 636.61 g/mol, XLogP of 7.74, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzyl-5-[[6-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]oxy]-2-iminobenzimidazole-1-carboxylate is sourced from PubChem (CID 69425421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).