1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide

C24H23FN4O — CID 26192842

IUPAC1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide
SMILESCCc1ccc([C@H](NC(=O)c2ccc3c(c2)nnn3CC)c2cccc(F)c2)cc1
InChIInChI=1S/C24H23FN4O/c1-3-16-8-10-17(11-9-16)23(18-6-5-7-20(25)14-18)26-24(30)19-12-13-22-21(15-19)27-28-29(22)4-2/h5-15,23H,3-4H2,1-2H3,(H,26,30)/t23-/m0/s1
InChIKeyCMCIFZMCLRVEBN-QHCPKHFHSA-N
MW402.47 g/mol
LogP4.67
Rot. Bonds6

About 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide

1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide (PubChem CID 26192842) has the molecular formula C24H23FN4O and a molecular weight of 402.47 g/mol. Its IUPAC name is 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide
PubChem CID26192842
Molecular FormulaC24H23FN4O
Molecular Weight402.47 g/mol
Exact Mass402.19
IUPAC Name1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide
SMILESCCc1ccc([C@H](NC(=O)c2ccc3c(c2)nnn3CC)c2cccc(F)c2)cc1
InChIInChI=1S/C24H23FN4O/c1-3-16-8-10-17(11-9-16)23(18-6-5-7-20(25)14-18)26-24(30)19-12-13-22-21(15-19)27-28-29(22)4-2/h5-15,23H,3-4H2,1-2H3,(H,26,30)/t23-/m0/s1
InChIKeyCMCIFZMCLRVEBN-QHCPKHFHSA-N
XLogP4.67
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-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-[cyclopropyl(phenyl)methyl]-1-ethylbenzotriazole-5-carboxamide
CID 16580894
N-[(1R)-1,2-bis(4-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 41166837
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16600799
[4-(1-ethylbenzotriazole-5-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 30855256
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
(2R)-2-[(1-ethylbenzotriazole-5-carbonyl)amino]pentanoic acid
CID 107563435
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-ethylbenzotriazole-5-carboxylate
CID 18083147
N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-1-ethylbenzotriazole-5-carboxamide
CID 94183539
N-(2,2-difluoro-3-hydroxypropyl)-1-ethylbenzotriazole-5-carboxamide
CID 104857209
1-ethyl-N-(2-ethylphenyl)benzotriazole-5-carboxamide
CID 8839386
1-ethyl-N-[3-(propan-2-ylcarbamoylamino)phenyl]benzotriazole-5-carboxamide
CID 31886468
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805737

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide?
The IUPAC name of 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide (CID 26192842) is 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide?
The canonical SMILES for 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide is CCc1ccc([C@H](NC(=O)c2ccc3c(c2)nnn3CC)c2cccc(F)c2)cc1.
What is the InChIKey of 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide?
The InChIKey is CMCIFZMCLRVEBN-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23FN4O/c1-3-16-8-10-17(11-9-16)23(18-6-5-7-20(25)14-18)26-24(30)19-12-13-22-21(15-19)27-28-29(22)4-2/h5-15,23H,3-4H2,1-2H3,(H,26,30)/t23-/m0/s1.
What are the key properties of 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide?
1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide has a molecular weight of 402.47 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[(S)-(4-ethylphenyl)-(3-fluorophenyl)methyl]benzotriazole-5-carboxamide is sourced from PubChem (CID 26192842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).