N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

C20H16F3N5O2 — CID 55769809

IUPACN-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESN#Cc1ccc(CN(CC(F)(F)F)C(=O)CCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)13-27(12-15-7-5-14(11-24)6-8-15)18(29)9-10-28-19(30)16-3-1-2-4-17(16)25-26-28/h1-8H,9-10,12-13H2
InChIKeyOWEVBWGVBAEFIC-UHFFFAOYSA-N
MW415.38 g/mol
LogP2.64
Rot. Bonds6

About N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide

N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 55769809) has the molecular formula C20H16F3N5O2 and a molecular weight of 415.38 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID55769809
Molecular FormulaC20H16F3N5O2
Molecular Weight415.38 g/mol
Exact Mass415.13
IUPAC NameN-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESN#Cc1ccc(CN(CC(F)(F)F)C(=O)CCn2nnc3ccccc3c2=O)cc1
InChIInChI=1S/C20H16F3N5O2/c21-20(22,23)13-27(12-15-7-5-14(11-24)6-8-15)18(29)9-10-28-19(30)16-3-1-2-4-17(16)25-26-28/h1-8H,9-10,12-13H2
InChIKeyOWEVBWGVBAEFIC-UHFFFAOYSA-N
XLogP2.64
TPSA91.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 47090731
4-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propoxy]benzonitrile
CID 47038218
N-(2-aminoethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylethyl)propanamide
CID 120885294
N-[[4-(dimethylamino)phenyl]methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 55445899
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51328770
N-[(4-cyanophenyl)methyl]-3-thiophen-3-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 52641991
(4-fluorophenyl)methyl 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860250
3-[benzyl-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]propanamide
CID 36609911
N-(cyclopropylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpropanamide
CID 134061886
N-[(2,4-difluorophenyl)methyl]-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 38227876
N-cyclohexyl-N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34248936
N-methyl-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 119441642

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 55769809) is N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide is N#Cc1ccc(CN(CC(F)(F)F)C(=O)CCn2nnc3ccccc3c2=O)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is OWEVBWGVBAEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O2/c21-20(22,23)13-27(12-15-7-5-14(11-24)6-8-15)18(29)9-10-28-19(30)16-3-1-2-4-17(16)25-26-28/h1-8H,9-10,12-13H2.
What are the key properties of N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide?
N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 415.38 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 55769809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).