1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide

C20H20F2N4O3 — CID 42287454

IUPAC1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cn(Cc3c(F)cccc3F)nn2)c1OC
InChIInChI=1S/C20H20F2N4O3/c1-28-18-8-3-5-13(19(18)29-2)9-10-23-20(27)17-12-26(25-24-17)11-14-15(21)6-4-7-16(14)22/h3-8,12H,9-11H2,1-2H3,(H,23,27)
InChIKeyKAMURAKFEHSGPH-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.59
Rot. Bonds8

About 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide

1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide (PubChem CID 42287454) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
PubChem CID42287454
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Name1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cn(Cc3c(F)cccc3F)nn2)c1OC
InChIInChI=1S/C20H20F2N4O3/c1-28-18-8-3-5-13(19(18)29-2)9-10-23-20(27)17-12-26(25-24-17)11-14-15(21)6-4-7-16(14)22/h3-8,12H,9-11H2,1-2H3,(H,23,27)
InChIKeyKAMURAKFEHSGPH-UHFFFAOYSA-N
XLogP2.59
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(naphthalen-1-ylmethyl)triazole-4-carboxamide
CID 42358241
1-[(2,6-difluorophenyl)methyl]-N-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42288774
1-[(2-fluorophenyl)methyl]-N-(2-pyridin-4-ylethyl)triazole-4-carboxamide
CID 42465768
1-[(2,6-difluorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyltriazole-4-carboxamide
CID 25461271
N-[(2,3-dimethoxyphenyl)methyl]-1-phenyltriazole-4-carboxamide
CID 46546722
methyl (2S)-2-[[1-[(2,6-difluorophenyl)methyl]triazole-4-carbonyl]amino]-3-phenylpropanoate
CID 42557640
methyl 4-[[1-(naphthalen-1-ylmethyl)triazole-4-carbonyl]amino]butanoate
CID 42215304
1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
CID 26326355
1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 25458811
N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]triazole-4-carboxamide
CID 3231000
2-[4-[2-(2-methylphenyl)ethylcarbamoyl]triazol-1-yl]acetic acid
CID 79756022
1-[(2-fluoro-6-methylphenyl)methyl]triazole-4-carboxamide
CID 90142504

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide (CID 42287454) is 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide is COc1cccc(CCNC(=O)c2cn(Cc3c(F)cccc3F)nn2)c1OC.
What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
The InChIKey is KAMURAKFEHSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-28-18-8-3-5-13(19(18)29-2)9-10-23-20(27)17-12-26(25-24-17)11-14-15(21)6-4-7-16(14)22/h3-8,12H,9-11H2,1-2H3,(H,23,27).
What are the key properties of 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide?
1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide has a molecular weight of 402.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluorophenyl)methyl]-N-[2-(2,3-dimethoxyphenyl)ethyl]triazole-4-carboxamide is sourced from PubChem (CID 42287454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).