N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide

C22H15F3N2O3 — CID 21483192

IUPACN-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)c2c(O)cccc2O)cc1C(F)(F)F
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)17-11-14(27-21(30)20-18(28)7-4-8-19(20)29)9-10-15(17)16(12-26)13-5-2-1-3-6-13/h1-11,16,28-29H,(H,27,30)
InChIKeyMZOBBQXPCWWMSD-UHFFFAOYSA-N
MW412.37 g/mol
LogP5.02
Rot. Bonds4

About N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide

N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide (PubChem CID 21483192) has the molecular formula C22H15F3N2O3 and a molecular weight of 412.37 g/mol. Its IUPAC name is N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide.

Molecular Properties

Compound NameN-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
PubChem CID21483192
Molecular FormulaC22H15F3N2O3
Molecular Weight412.37 g/mol
Exact Mass412.10
IUPAC NameN-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
SMILESN#CC(c1ccccc1)c1ccc(NC(=O)c2c(O)cccc2O)cc1C(F)(F)F
InChIInChI=1S/C22H15F3N2O3/c23-22(24,25)17-11-14(27-21(30)20-18(28)7-4-8-19(20)29)9-10-15(17)16(12-26)13-5-2-1-3-6-13/h1-11,16,28-29H,(H,27,30)
InChIKeyMZOBBQXPCWWMSD-UHFFFAOYSA-N
XLogP5.02
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.37
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(4-chlorophenyl)-cyanomethyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide
CID 21483197
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
3-tert-butyl-N-[4-[cyano-[3-(trifluoromethyl)phenyl]methyl]-3-(trifluoromethyl)phenyl]-2-hydroxy-6-methyl-5-nitrobenzamide
CID 21483199
N-[4-[cyano-(4-methylphenyl)methyl]phenyl]-2,6-dihydroxybenzamide
CID 21483159
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-ethoxy-6-hydroxybenzamide
CID 162535336
2-bromo-N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-5-fluorobenzamide
CID 55727326
N-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 55727357
1-[3-chloro-4-[(S)-cyano(phenyl)methyl]phenyl]-3-[(2R)-2-hydroxypropyl]urea
CID 124623537
2,6-dihydroxy-N-(4-hydroxy-3-methylphenyl)benzamide
CID 103890666
1-[3-chloro-4-[cyano(phenyl)methyl]phenyl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 136554205
1-[3-chloro-4-[(R)-cyano(phenyl)methyl]phenyl]-3-naphthalen-1-ylurea
CID 40729498

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
The IUPAC name of N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide (CID 21483192) is N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide.
What is the SMILES notation for N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
The canonical SMILES for N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide is N#CC(c1ccccc1)c1ccc(NC(=O)c2c(O)cccc2O)cc1C(F)(F)F.
What is the InChIKey of N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
The InChIKey is MZOBBQXPCWWMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O3/c23-22(24,25)17-11-14(27-21(30)20-18(28)7-4-8-19(20)29)9-10-15(17)16(12-26)13-5-2-1-3-6-13/h1-11,16,28-29H,(H,27,30).
What are the key properties of N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide?
N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide has a molecular weight of 412.37 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyano(phenyl)methyl]-3-(trifluoromethyl)phenyl]-2,6-dihydroxybenzamide is sourced from PubChem (CID 21483192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).