N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide

C29H18F6N4O8 — CID 5122238

IUPACN-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide
SMILESO=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H18F6N4O8/c30-28(31,32)27(29(33,34)35,17-5-11-23(40)21(13-17)36-25(42)15-1-7-19(8-2-15)38(44)45)18-6-12-24(41)22(14-18)37-26(43)16-3-9-20(10-4-16)39(46)47/h1-14,40-41H,(H,36,42)(H,37,43)
InChIKeyDAECRSIXZCPEEY-UHFFFAOYSA-N
MW664.47 g/mol
LogP6.83
Rot. Bonds8

About N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide

N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide (PubChem CID 5122238) has the molecular formula C29H18F6N4O8 and a molecular weight of 664.47 g/mol. Its IUPAC name is N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide
PubChem CID5122238
Molecular FormulaC29H18F6N4O8
Molecular Weight664.47 g/mol
Exact Mass664.10
IUPAC NameN-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide
SMILESO=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H18F6N4O8/c30-28(31,32)27(29(33,34)35,17-5-11-23(40)21(13-17)36-25(42)15-1-7-19(8-2-15)38(44)45)18-6-12-24(41)22(14-18)37-26(43)16-3-9-20(10-4-16)39(46)47/h1-14,40-41H,(H,36,42)(H,37,43)
InChIKeyDAECRSIXZCPEEY-UHFFFAOYSA-N
XLogP6.83
TPSA184.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.47
LogP ≤ 56.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-N,3-N-bis[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 58868378
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
4-(2,2-dimethylpropanoylamino)-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 3323180
4-amino-3-fluoro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 107744674
N-(4-hydroxy-2,3-dimethylphenyl)-4-nitrobenzamide
CID 5230659
N-(2-fluoro-5-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 18190863
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
2-[[5-[2-[3-[(2-carboxy-3,4,5,6-tetrafluorobenzoyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]-3,4,5,6-tetrafluorobenzoic acid
CID 146853873
3-amino-N-[5-[1,1,1,3,3,3-hexafluoro-2-(4-hydroxy-3-methylphenyl)propan-2-yl]-2-hydroxyphenyl]benzamide
CID 170150968
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl]-4-[4-[[5-[2-(3-benzamido-4-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]phenoxy]benzamide;propan-2-one
CID 90806940
N-(5-hydroxy-2-methylphenyl)-4-nitrobenzamide
CID 141373878
N-[4-chloro-5-fluoro-2-[(4-nitrobenzoyl)amino]phenyl]-4-nitrobenzamide
CID 4158192

Frequently Asked Questions

What is the IUPAC name of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide (CID 5122238) is N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide is O=C(Nc1cc(C(c2ccc(O)c(NC(=O)c3ccc([N+](=O)[O-])cc3)c2)(C(F)(F)F)C(F)(F)F)ccc1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide?
The InChIKey is DAECRSIXZCPEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F6N4O8/c30-28(31,32)27(29(33,34)35,17-5-11-23(40)21(13-17)36-25(42)15-1-7-19(8-2-15)38(44)45)18-6-12-24(41)22(14-18)37-26(43)16-3-9-20(10-4-16)39(46)47/h1-14,40-41H,(H,36,42)(H,37,43).
What are the key properties of N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide?
N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide has a molecular weight of 664.47 g/mol, XLogP of 6.83, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[(4-nitrobenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 5122238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).