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

C22H20FN5O — CID 50819220

IUPAC1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C22H20FN5O/c1-16-4-6-17(7-5-16)14-24-21(29)20-22(27-12-2-3-13-27)28(26-25-20)15-18-8-10-19(23)11-9-18/h2-13H,14-15H2,1H3,(H,24,29)
InChIKeyAIADRIWCOHYZSF-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.49
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 50819220) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID50819220
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C22H20FN5O/c1-16-4-6-17(7-5-16)14-24-21(29)20-22(27-12-2-3-13-27)28(26-25-20)15-18-8-10-19(23)11-9-18/h2-13H,14-15H2,1H3,(H,24,29)
InChIKeyAIADRIWCOHYZSF-UHFFFAOYSA-N
XLogP3.49
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,4-difluorophenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101182
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
1-[(4-chlorophenyl)methyl]-N-[(4-methylsulfanylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101254
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181
1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
1-benzyl-N-[(3-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819135
1-benzyl-N-[(3-bromophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819152
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101240

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 50819220) is 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is Cc1ccc(CNC(=O)c2nnn(Cc3ccc(F)cc3)c2-n2cccc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is AIADRIWCOHYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-16-4-6-17(7-5-16)14-24-21(29)20-22(27-12-2-3-13-27)28(26-25-20)15-18-8-10-19(23)11-9-18/h2-13H,14-15H2,1H3,(H,24,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 389.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 50819220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).