N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C22H20FN5O — CID 50819055

IUPACN-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCc1cccc(Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2-n2cccc2)c1
InChIInChI=1S/C22H20FN5O/c1-15-6-5-7-17(12-15)14-28-22(27-10-3-4-11-27)20(25-26-28)21(29)24-18-9-8-16(2)19(23)13-18/h3-13H,14H2,1-2H3,(H,24,29)
InChIKeyPCNYEYYTQHUKBA-UHFFFAOYSA-N
MW389.43 g/mol
LogP4.13
Rot. Bonds5

About N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 50819055) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID50819055
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC NameN-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCc1cccc(Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2-n2cccc2)c1
InChIInChI=1S/C22H20FN5O/c1-15-6-5-7-17(12-15)14-28-22(27-10-3-4-11-27)20(25-26-28)21(29)24-18-9-8-16(2)19(23)13-18/h3-13H,14H2,1-2H3,(H,24,29)
InChIKeyPCNYEYYTQHUKBA-UHFFFAOYSA-N
XLogP4.13
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-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

5-amino-1-benzyl-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 50927803
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101182
N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181
1-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335460
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
3-benzyl-N-(3-fluoro-4-methylphenyl)-4-oxophthalazine-1-carboxamide
CID 24652605
N'-(3-fluoro-4-methylphenyl)-N-[2-(3-methylphenyl)ethyl]oxamide
CID 60617251
methyl 5-(2-methoxyethyl)-1-[(3-methylphenyl)methyl]triazole-4-carboxylate
CID 102646233
5-amino-1-[2-(3,4-dimethylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)triazole-4-carboxamide
CID 20923733
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335050
1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-N-(3-fluoro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335352

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 50819055) is N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is Cc1cccc(Cn2nnc(C(=O)Nc3ccc(C)c(F)c3)c2-n2cccc2)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is PCNYEYYTQHUKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-15-6-5-7-17(12-15)14-28-22(27-10-3-4-11-27)20(25-26-28)21(29)24-18-9-8-16(2)19(23)13-18/h3-13H,14H2,1-2H3,(H,24,29).
What are the key properties of N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-1-[(3-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 50819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).