3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide

C28H23F6N3O4 — CID 21483199

IUPAC3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C(C#N)c2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C28H23F6N3O4/c1-14-22(37(40)41)12-21(26(2,3)4)24(38)23(14)25(39)36-17-8-9-18(20(11-17)28(32,33)34)19(13-35)15-6-5-7-16(10-15)27(29,30)31/h5-12,19,38H,1-4H3,(H,36,39)
InChIKeyBELDRPWVVKVFDC-UHFFFAOYSA-N
MW579.50 g/mol
LogP7.85
Rot. Bonds5

About 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide

3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide (PubChem CID 21483199) has the molecular formula C28H23F6N3O4 and a molecular weight of 579.50 g/mol. Its IUPAC name is 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide.

Molecular Properties

Compound Name3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
PubChem CID21483199
Molecular FormulaC28H23F6N3O4
Molecular Weight579.50 g/mol
Exact Mass579.16
IUPAC Name3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
SMILESCc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C(C#N)c2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C28H23F6N3O4/c1-14-22(37(40)41)12-21(26(2,3)4)24(38)23(14)25(39)36-17-8-9-18(20(11-17)28(32,33)34)19(13-35)15-6-5-7-16(10-15)27(29,30)31/h5-12,19,38H,1-4H3,(H,36,39)
InChIKeyBELDRPWVVKVFDC-UHFFFAOYSA-N
XLogP7.85
TPSA116.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.50
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483117
N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483192
N-[4-[cyano-(4-methoxyphenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxy-3-nitrobenzamide
CID 21483142
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
3-tert-butyl-N-[3-chloro-4-(trifluoromethylsulfonyl)phenyl]-5-fluoro-2-hydroxy-6-methylbenzamide
CID 11962763
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
4-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]benzamide
CID 3834916
6-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 110860870
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
3-tert-butyl-5-methyl-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide
CID 110423356

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
The IUPAC name of 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide (CID 21483199) is 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide.
What is the SMILES notation for 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
The canonical SMILES for 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide is Cc1c([N+](=O)[O-])cc(C(C)(C)C)c(O)c1C(=O)Nc1ccc(C(C#N)c2cccc(C(F)(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
The InChIKey is BELDRPWVVKVFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N3O4/c1-14-22(37(40)41)12-21(26(2,3)4)24(38)23(14)25(39)36-17-8-9-18(20(11-17)28(32,33)34)19(13-35)15-6-5-7-16(10-15)27(29,30)31/h5-12,19,38H,1-4H3,(H,36,39).
What are the key properties of 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide?
3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide has a molecular weight of 579.50 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide is sourced from PubChem (CID 21483199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).