N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide

C22H14ClF3N2O3 — CID 21483197

IUPACN-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(NC(=O)c2c(O)cccc2O)cc1C(F)(F)F
InChIInChI=1S/C22H14ClF3N2O3/c23-13-6-4-12(5-7-13)16(11-27)15-9-8-14(10-17(15)22(24,25)26)28-21(31)20-18(29)2-1-3-19(20)30/h1-10,16,29-30H,(H,28,31)
InChIKeyLLCBDQKAXOEEBA-UHFFFAOYSA-N
MW446.81 g/mol
LogP5.68
Rot. Bonds4

About N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide

N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide (PubChem CID 21483197) has the molecular formula C22H14ClF3N2O3 and a molecular weight of 446.81 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
PubChem CID21483197
Molecular FormulaC22H14ClF3N2O3
Molecular Weight446.81 g/mol
Exact Mass446.06
IUPAC NameN-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
SMILESN#CC(c1ccc(Cl)cc1)c1ccc(NC(=O)c2c(O)cccc2O)cc1C(F)(F)F
InChIInChI=1S/C22H14ClF3N2O3/c23-13-6-4-12(5-7-13)16(11-27)15-9-8-14(10-17(15)22(24,25)26)28-21(31)20-18(29)2-1-3-19(20)30/h1-10,16,29-30H,(H,28,31)
InChIKeyLLCBDQKAXOEEBA-UHFFFAOYSA-N
XLogP5.68
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-2,6-difluorobenzamide
CID 40649204
N-[4-[cyano-(4-methylphenyl)methyl]phenyl]-2,6-dihydroxybenzamide
CID 21483159
3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483199
1-[5-chloro-4-[(4-chlorophenyl)-cyanomethyl]-2-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4260200
3-tert-butyl-N-[4-[cyano-(2,4-dichlorophenyl)methyl]phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483117
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336
N-(3,5-dichlorophenyl)-2,6-dihydroxybenzamide
CID 107688954
N-(4-chlorophenyl)-2-hydroxy-6-methylbenzamide
CID 46215145
2,6-dichloro-N-(3,4-difluorophenyl)benzamide
CID 4128288
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
The IUPAC name of N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide (CID 21483197) is N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide is N#CC(c1ccc(Cl)cc1)c1ccc(NC(=O)c2c(O)cccc2O)cc1C(F)(F)F.
What is the InChIKey of N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
The InChIKey is LLCBDQKAXOEEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O3/c23-13-6-4-12(5-7-13)16(11-27)15-9-8-14(10-17(15)22(24,25)26)28-21(31)20-18(29)2-1-3-19(20)30/h1-10,16,29-30H,(H,28,31).
What are the key properties of N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide has a molecular weight of 446.81 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide is sourced from PubChem (CID 21483197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).