3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide

C16H12F4N4O2 — CID 146590814

IUPAC3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCn1nnc2cccc(CNC(=O)c3ccc(OC(F)(F)F)c(F)c3)c21
InChIInChI=1S/C16H12F4N4O2/c1-24-14-10(3-2-4-12(14)22-23-24)8-21-15(25)9-5-6-13(11(17)7-9)26-16(18,19)20/h2-7H,8H2,1H3,(H,21,25)
InChIKeyOSMOHYHBBNJWJA-UHFFFAOYSA-N
MW368.29 g/mol
LogP2.94
Rot. Bonds4

About 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide

3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 146590814) has the molecular formula C16H12F4N4O2 and a molecular weight of 368.29 g/mol. Its IUPAC name is 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
PubChem CID146590814
Molecular FormulaC16H12F4N4O2
Molecular Weight368.29 g/mol
Exact Mass368.09
IUPAC Name3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESCn1nnc2cccc(CNC(=O)c3ccc(OC(F)(F)F)c(F)c3)c21
InChIInChI=1S/C16H12F4N4O2/c1-24-14-10(3-2-4-12(14)22-23-24)8-21-15(25)9-5-6-13(11(17)7-9)26-16(18,19)20/h2-7H,8H2,1H3,(H,21,25)
InChIKeyOSMOHYHBBNJWJA-UHFFFAOYSA-N
XLogP2.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.29
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[(5-methoxy-3-methylbenzimidazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 137453498
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924
3-fluoro-N-[(2-methylpyrazolo[1,5-c]pyrimidin-3-yl)methyl]-4-(trifluoromethoxy)benzamide
CID 139532938
N-[[2-fluoro-3-(trifluoromethoxy)phenyl]methyl]-2-methyl-6-(2-oxopropyl)pyridine-4-carboxamide
CID 158165691
3-(tetrazol-1-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34554477
4-amino-N-[(2-ethylphenyl)methyl]-3-fluorobenzamide
CID 64681507
4-sulfanyl-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 162582853
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 34553753
N-[[4-(aminomethyl)phenyl]methyl]-3-fluoro-4-methoxybenzamide
CID 62920214
2-(2-methoxyethyl)-3-oxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 68788922
3-fluoro-4-methoxy-N-[[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]benzamide
CID 18126370
tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
CID 34555235

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide (CID 146590814) is 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide is Cn1nnc2cccc(CNC(=O)c3ccc(OC(F)(F)F)c(F)c3)c21.
What is the InChIKey of 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is OSMOHYHBBNJWJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N4O2/c1-24-14-10(3-2-4-12(14)22-23-24)8-21-15(25)9-5-6-13(11(17)7-9)26-16(18,19)20/h2-7H,8H2,1H3,(H,21,25).
What are the key properties of 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide?
3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 368.29 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-methylbenzotriazol-4-yl)methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 146590814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).