N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide

C22H18F3N5O2 — CID 53249076

IUPACN-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1
InChIInChI=1S/C22H18F3N5O2/c1-13-9-20(18-10-17(32-2)7-8-19(18)27-13)30-12-16(28-29-30)11-26-21(31)14-3-5-15(6-4-14)22(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,31)
InChIKeyLBDQEXQDXRMJOX-UHFFFAOYSA-N
MW441.41 g/mol
LogP4.08
Rot. Bonds5

About N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide

N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 53249076) has the molecular formula C22H18F3N5O2 and a molecular weight of 441.41 g/mol. Its IUPAC name is N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID53249076
Molecular FormulaC22H18F3N5O2
Molecular Weight441.41 g/mol
Exact Mass441.14
IUPAC NameN-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1
InChIInChI=1S/C22H18F3N5O2/c1-13-9-20(18-10-17(32-2)7-8-19(18)27-13)30-12-16(28-29-30)11-26-21(31)14-3-5-15(6-4-14)22(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,31)
InChIKeyLBDQEXQDXRMJOX-UHFFFAOYSA-N
XLogP4.08
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide (CID 53249076) is N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide is COc1ccc2nc(C)cc(-n3cc(CNC(=O)c4ccc(C(F)(F)F)cc4)nn3)c2c1.
What is the InChIKey of N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is LBDQEXQDXRMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O2/c1-13-9-20(18-10-17(32-2)7-8-19(18)27-13)30-12-16(28-29-30)11-26-21(31)14-3-5-15(6-4-14)22(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,31).
What are the key properties of N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide?
N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 441.41 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(6-methoxy-2-methylquinolin-4-yl)triazol-4-yl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 53249076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).