methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate

C28H20F4N4O3 — CID 162444706

IUPACmethyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3[nH]cc(NC(=O)c4cn(Cc5ccc(C(F)(F)F)cc5)cn4)c3c2)cc1F
InChIInChI=1S/C28H20F4N4O3/c1-39-27(38)20-8-4-18(11-22(20)29)17-5-9-23-21(10-17)24(12-33-23)35-26(37)25-14-36(15-34-25)13-16-2-6-19(7-3-16)28(30,31)32/h2-12,14-15,33H,13H2,1H3,(H,35,37)
InChIKeyPBRHZOUZQJUOQS-UHFFFAOYSA-N
MW536.49 g/mol
LogP6.28
Rot. Bonds6

About methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate

methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate (PubChem CID 162444706) has the molecular formula C28H20F4N4O3 and a molecular weight of 536.49 g/mol. Its IUPAC name is methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate
PubChem CID162444706
Molecular FormulaC28H20F4N4O3
Molecular Weight536.49 g/mol
Exact Mass536.15
IUPAC Namemethyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3[nH]cc(NC(=O)c4cn(Cc5ccc(C(F)(F)F)cc5)cn4)c3c2)cc1F
InChIInChI=1S/C28H20F4N4O3/c1-39-27(38)20-8-4-18(11-22(20)29)17-5-9-23-21(10-17)24(12-33-23)35-26(37)25-14-36(15-34-25)13-16-2-6-19(7-3-16)28(30,31)32/h2-12,14-15,33H,13H2,1H3,(H,35,37)
InChIKeyPBRHZOUZQJUOQS-UHFFFAOYSA-N
XLogP6.28
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.49
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate (CID 162444706) is methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate is COC(=O)c1ccc(-c2ccc3[nH]cc(NC(=O)c4cn(Cc5ccc(C(F)(F)F)cc5)cn4)c3c2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate?
The InChIKey is PBRHZOUZQJUOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F4N4O3/c1-39-27(38)20-8-4-18(11-22(20)29)17-5-9-23-21(10-17)24(12-33-23)35-26(37)25-14-36(15-34-25)13-16-2-6-19(7-3-16)28(30,31)32/h2-12,14-15,33H,13H2,1H3,(H,35,37).
What are the key properties of methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate?
methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate has a molecular weight of 536.49 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazole-4-carbonyl]amino]-1H-indol-5-yl]benzoate is sourced from PubChem (CID 162444706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).