tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid

C23H21F5N4O3 — CID 137353525

IUPACtert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(F)c(N(C(=O)O)C(C)(C)C)c3F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F5N4O3/c1-12-10-31(11-29-12)15-8-13(7-14(9-15)23(26,27)28)20(33)30-17-6-5-16(24)19(18(17)25)32(21(34)35)22(2,3)4/h5-11H,1-4H3,(H,30,33)(H,34,35)
InChIKeyARYUZHOJQKVXSH-UHFFFAOYSA-N
MW496.44 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid

tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid (PubChem CID 137353525) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
PubChem CID137353525
Molecular FormulaC23H21F5N4O3
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC Nametert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(F)c(N(C(=O)O)C(C)(C)C)c3F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F5N4O3/c1-12-10-31(11-29-12)15-8-13(7-14(9-15)23(26,27)28)20(33)30-17-6-5-16(24)19(18(17)25)32(21(34)35)22(2,3)4/h5-11H,1-4H3,(H,30,33)(H,34,35)
InChIKeyARYUZHOJQKVXSH-UHFFFAOYSA-N
XLogP6.01
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate
CID 137353680
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
N-(3-formyl-4-methylphenyl)-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 86660458
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
2-amino-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 141158553
3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
4-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 68852194
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 24742867
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid (CID 137353525) is tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid is Cc1cn(-c2cc(C(=O)Nc3ccc(F)c(N(C(=O)O)C(C)(C)C)c3F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid?
The InChIKey is ARYUZHOJQKVXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-12-10-31(11-29-12)15-8-13(7-14(9-15)23(26,27)28)20(33)30-17-6-5-16(24)19(18(17)25)32(21(34)35)22(2,3)4/h5-11H,1-4H3,(H,30,33)(H,34,35).
What are the key properties of tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid?
tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid has a molecular weight of 496.44 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 137353525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).