tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide

C50H50F4N6O10 — CID 158210882

IUPACtert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)c2c(F)cccc2F)cc1.CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2ccco2)cc1.O=C(NCc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O3.C17H20N2O4.C14H10F2N2O3/c1-19(2,3)26-18(25)22-11-12-7-9-13(10-8-12)23-17(24)16-14(20)5-4-6-15(16)21;1-17(2,3)23-16(21)18-11-12-6-8-13(9-7-12)19-15(20)14-5-4-10-22-14;15-11-2-1-3-12(16)13(11)14(19)17-8-9-4-6-10(7-5-9)18(20)21/h4-10H,11H2,1-3H3,(H,22,25)(H,23,24);4-10H,11H2,1-3H3,(H,18,21)(H,19,20);1-7H,8H2,(H,17,19)
InChIKeyGCBHIFYTQGHGOF-UHFFFAOYSA-N
MW970.97 g/mol
LogP10.60
Rot. Bonds12

About tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide

tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide (PubChem CID 158210882) has the molecular formula C50H50F4N6O10 and a molecular weight of 970.97 g/mol. Its IUPAC name is tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide.

Molecular Properties

Compound Nametert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide
PubChem CID158210882
Molecular FormulaC50H50F4N6O10
Molecular Weight970.97 g/mol
Exact Mass970.35
IUPAC Nametert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide
SMILESCC(C)(C)OC(=O)NCc1ccc(NC(=O)c2c(F)cccc2F)cc1.CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2ccco2)cc1.O=C(NCc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F
InChIInChI=1S/C19H20F2N2O3.C17H20N2O4.C14H10F2N2O3/c1-19(2,3)26-18(25)22-11-12-7-9-13(10-8-12)23-17(24)16-14(20)5-4-6-15(16)21;1-17(2,3)23-16(21)18-11-12-6-8-13(9-7-12)19-15(20)14-5-4-10-22-14;15-11-2-1-3-12(16)13(11)14(19)17-8-9-4-6-10(7-5-9)18(20)21/h4-10H,11H2,1-3H3,(H,22,25)(H,23,24);4-10H,11H2,1-3H3,(H,18,21)(H,19,20);1-7H,8H2,(H,17,19)
InChIKeyGCBHIFYTQGHGOF-UHFFFAOYSA-N
XLogP10.60
TPSA220.24 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.97
LogP ≤ 510.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide with MolForge

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Related Compounds

N-[4-[[(3,5-dinitrobenzoyl)amino]methyl]phenyl]furan-2-carboxamide
CID 42017854
2,6-difluoro-N-(4-nitrophenyl)benzamide
CID 2841260
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[[4-[(2-fluorobenzoyl)amino]phenyl]methyl]carbamate
CID 54015016
tert-butyl N-[3-[4-(furan-2-carbonylamino)anilino]-3-oxopropyl]carbamate
CID 42014589
N-[3-[(4-nitroanilino)methyl]phenyl]furan-2-carboxamide
CID 32878628
ethyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate
CID 60712061
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55758919
N-[4-(4-nitrophenyl)sulfonylphenyl]furan-2-carboxamide
CID 26199992
tert-butyl N-[4-[2-[3-(furan-2-carbonylamino)anilino]-2-oxoethyl]phenyl]carbamate
CID 46559187
tert-butyl N-[[3-[[(4-nitrophenyl)sulfonylamino]methyl]phenyl]methyl]carbamate
CID 178147602
N-[4-[[(3-nitrophenyl)sulfonylamino]methyl]phenyl]furan-2-carboxamide
CID 112808765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide?
The IUPAC name of tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide (CID 158210882) is tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide.
What is the SMILES notation for tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide?
The canonical SMILES for tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide is CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2c(F)cccc2F)cc1.CC(C)(C)OC(=O)NCc1ccc(NC(=O)c2ccco2)cc1.O=C(NCc1ccc([N+](=O)[O-])cc1)c1c(F)cccc1F.
What is the InChIKey of tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide?
The InChIKey is GCBHIFYTQGHGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3.C17H20N2O4.C14H10F2N2O3/c1-19(2,3)26-18(25)22-11-12-7-9-13(10-8-12)23-17(24)16-14(20)5-4-6-15(16)21;1-17(2,3)23-16(21)18-11-12-6-8-13(9-7-12)19-15(20)14-5-4-10-22-14;15-11-2-1-3-12(16)13(11)14(19)17-8-9-4-6-10(7-5-9)18(20)21/h4-10H,11H2,1-3H3,(H,22,25)(H,23,24);4-10H,11H2,1-3H3,(H,18,21)(H,19,20);1-7H,8H2,(H,17,19).
What are the key properties of tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide?
tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide has a molecular weight of 970.97 g/mol, XLogP of 10.60, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(2,6-difluorobenzoyl)amino]phenyl]methyl]carbamate;tert-butyl N-[[4-(furan-2-carbonylamino)phenyl]methyl]carbamate;2,6-difluoro-N-[(4-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 158210882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).