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

C23H21F5N4O3 — CID 137353680

IUPAC[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(F)c(OC(=O)NC(C)(C)C)c3F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F5N4O3/c1-12-10-32(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)35-21(34)31-22(2,3)4/h5-11H,1-4H3,(H,30,33)(H,31,34)
InChIKeyZVVLBJBDXJBHMJ-UHFFFAOYSA-N
MW496.44 g/mol
LogP5.62
Rot. Bonds4

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

[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate (PubChem CID 137353680) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate
PubChem CID137353680
Molecular FormulaC23H21F5N4O3
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC Name[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(F)c(OC(=O)NC(C)(C)C)c3F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H21F5N4O3/c1-12-10-32(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)35-21(34)31-22(2,3)4/h5-11H,1-4H3,(H,30,33)(H,31,34)
InChIKeyZVVLBJBDXJBHMJ-UHFFFAOYSA-N
XLogP5.62
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 137353525
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
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 25118033
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
3-(4-methylimidazol-1-yl)-N-[3-(5-propan-2-yl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 155565320
3-(4-methylimidazol-1-yl)-N-[4-(4-oxo-3,5-dihydrothieno[3,4-b][1,4]diazepin-2-yl)phenyl]-5-(trifluoromethyl)benzamide
CID 122521203
2-amino-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 141158553
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
N-tert-butyl-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
CID 166898562

Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate?
The IUPAC name of [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate (CID 137353680) is [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate is Cc1cn(-c2cc(C(=O)Nc3ccc(F)c(OC(=O)NC(C)(C)C)c3F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate?
The InChIKey is ZVVLBJBDXJBHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F5N4O3/c1-12-10-32(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)35-21(34)31-22(2,3)4/h5-11H,1-4H3,(H,30,33)(H,31,34).
What are the key properties of [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate?
[2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate has a molecular weight of 496.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 137353680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).