tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid

C51H48F4N6O11 — CID 162139472

IUPACtert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc(F)c2F)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.O=C(O)Nc1ccc(NC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C19H20N2O5.C18H18F2N2O3.C14H10F2N2O3/c1-19(2,3)26-18(25)21-13-10-8-12(9-11-13)20-16(22)14-6-4-5-7-15(14)17(23)24;1-18(2,3)25-17(24)22-12-9-7-11(8-10-12)21-16(23)13-5-4-6-14(19)15(13)20;15-8-1-6-12(16)11(7-8)13(19)17-9-2-4-10(5-3-9)18-14(20)21/h4-11H,1-3H3,(H,20,22)(H,21,25)(H,23,24);4-10H,1-3H3,(H,21,23)(H,22,24);1-7,18H,(H,17,19)(H,20,21)
InChIKeyZJSSXWUOUGSFCK-UHFFFAOYSA-N
MW996.97 g/mol
LogP11.86
Rot. Bonds10

About tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid

tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid (PubChem CID 162139472) has the molecular formula C51H48F4N6O11 and a molecular weight of 996.97 g/mol. Its IUPAC name is tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Nametert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
PubChem CID162139472
Molecular FormulaC51H48F4N6O11
Molecular Weight996.97 g/mol
Exact Mass996.33
IUPAC Nametert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc(F)c2F)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.O=C(O)Nc1ccc(NC(=O)c2cc(F)ccc2F)cc1
InChIInChI=1S/C19H20N2O5.C18H18F2N2O3.C14H10F2N2O3/c1-19(2,3)26-18(25)21-13-10-8-12(9-11-13)20-16(22)14-6-4-5-7-15(14)17(23)24;1-18(2,3)25-17(24)22-12-9-7-11(8-10-12)21-16(23)13-5-4-6-14(19)15(13)20;15-8-1-6-12(16)11(7-8)13(19)17-9-2-4-10(5-3-9)18-14(20)21/h4-11H,1-3H3,(H,20,22)(H,21,25)(H,23,24);4-10H,1-3H3,(H,21,23)(H,22,24);1-7,18H,(H,17,19)(H,20,21)
InChIKeyZJSSXWUOUGSFCK-UHFFFAOYSA-N
XLogP11.86
TPSA250.59 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500996.97
LogP ≤ 511.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid 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

tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 176681654
[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]carbamic acid
CID 18416506
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
2,5-difluoro-N-(4-methylsulfanylphenyl)benzamide
CID 42370376
2-[[2-[(4-fluorophenyl)carbamoyl]phenyl]carbamoyl]benzoic acid
CID 982173
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
N-(3,4-difluorophenyl)-2,3-difluorobenzamide
CID 62648495
2,3-difluoro-N-(3-fluoro-5-methylphenyl)benzamide
CID 79055067
2-fluoro-N-(4-fluorophenyl)-5-methylbenzamide
CID 62509352
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
4-[[5-fluoro-2-(2-fluorophenyl)benzoyl]amino]benzoic acid
CID 137373937

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
The IUPAC name of tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid (CID 162139472) is tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid is CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2cccc(F)c2F)cc1.CC(C)(C)OC(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.O=C(O)Nc1ccc(NC(=O)c2cc(F)ccc2F)cc1.
What is the InChIKey of tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
The InChIKey is ZJSSXWUOUGSFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5.C18H18F2N2O3.C14H10F2N2O3/c1-19(2,3)26-18(25)21-13-10-8-12(9-11-13)20-16(22)14-6-4-5-7-15(14)17(23)24;1-18(2,3)25-17(24)22-12-9-7-11(8-10-12)21-16(23)13-5-4-6-14(19)15(13)20;15-8-1-6-12(16)11(7-8)13(19)17-9-2-4-10(5-3-9)18-14(20)21/h4-11H,1-3H3,(H,20,22)(H,21,25)(H,23,24);4-10H,1-3H3,(H,21,23)(H,22,24);1-7,18H,(H,17,19)(H,20,21).
What are the key properties of tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid?
tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid has a molecular weight of 996.97 g/mol, XLogP of 11.86, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2,3-difluorobenzoyl)amino]phenyl]carbamate;[4-[(2,5-difluorobenzoyl)amino]phenyl]carbamic acid;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 162139472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).