4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide

C22H16FN5O — CID 17131998

IUPAC4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1
InChIInChI=1S/C22H16FN5O/c1-13-3-6-16(7-4-13)28-26-20-9-14(2)19(11-21(20)27-28)25-22(29)17-8-5-15(12-24)10-18(17)23/h3-11H,1-2H3,(H,25,29)
InChIKeyFOMRPGDIFWLCAL-UHFFFAOYSA-N
MW385.40 g/mol
LogP4.30
Rot. Bonds3

About 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide

4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide (PubChem CID 17131998) has the molecular formula C22H16FN5O and a molecular weight of 385.40 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
PubChem CID17131998
Molecular FormulaC22H16FN5O
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Name4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1
InChIInChI=1S/C22H16FN5O/c1-13-3-6-16(7-4-13)28-26-20-9-14(2)19(11-21(20)27-28)25-22(29)17-8-5-15(12-24)10-18(17)23/h3-11H,1-2H3,(H,25,29)
InChIKeyFOMRPGDIFWLCAL-UHFFFAOYSA-N
XLogP4.30
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
2-[[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607964
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
4-cyano-N-[4-(diethylamino)-2-methylphenyl]-2-fluorobenzamide
CID 952855
methyl 3-[(4-cyano-2-fluorobenzoyl)amino]-4-methylbenzoate
CID 2992050
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
N-[2-(4-butylphenyl)-6-methylbenzotriazol-5-yl]-2,4-dimethylbenzamide
CID 2067619
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
4-cyano-2-fluoro-N-(4-methyl-2-nitrophenyl)benzamide
CID 17102128
3-fluoro-N-[2-(4-fluorophenyl)-6-methylbenzotriazol-5-yl]benzamide
CID 17162617
N-(4-cyano-2-fluorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 103820430
N-(5-cyano-2-methylphenyl)-2-fluorobenzamide
CID 47475835

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide (CID 17131998) is 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide is Cc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1.
What is the InChIKey of 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
The InChIKey is FOMRPGDIFWLCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN5O/c1-13-3-6-16(7-4-13)28-26-20-9-14(2)19(11-21(20)27-28)25-22(29)17-8-5-15(12-24)10-18(17)23/h3-11H,1-2H3,(H,25,29).
What are the key properties of 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide?
4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide has a molecular weight of 385.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide is sourced from PubChem (CID 17131998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).