N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C22H19F2N5O2 — CID 53101314

IUPACN-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCc3cc(F)cc(F)c3)c2-n2cccc2)cc1
InChIInChI=1S/C22H19F2N5O2/c1-31-19-6-4-15(5-7-19)14-29-22(28-8-2-3-9-28)20(26-27-29)21(30)25-13-16-10-17(23)12-18(24)11-16/h2-12H,13-14H2,1H3,(H,25,30)
InChIKeyASIUUGZBEFBUBR-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.33
Rot. Bonds7

About N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101314) has the molecular formula C22H19F2N5O2 and a molecular weight of 423.42 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101314
Molecular FormulaC22H19F2N5O2
Molecular Weight423.42 g/mol
Exact Mass423.15
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCc3cc(F)cc(F)c3)c2-n2cccc2)cc1
InChIInChI=1S/C22H19F2N5O2/c1-31-19-6-4-15(5-7-19)14-29-22(28-8-2-3-9-28)20(26-27-29)21(30)25-13-16-10-17(23)12-18(24)11-16/h2-12H,13-14H2,1H3,(H,25,30)
InChIKeyASIUUGZBEFBUBR-UHFFFAOYSA-N
XLogP3.33
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101311
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101323
1-[(4-fluorophenyl)methyl]-N-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 50819220
N-(2-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101195
1-[(4-chlorophenyl)methyl]-N-[(2,4-difluorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101257
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-(4-fluorophenyl)-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101159
N-butan-2-yl-1-[(4-chlorophenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101240
3-[(4-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidine-5-carboxamide
CID 135719550
N-(2-methylphenyl)-1-[(4-methylphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101181

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101314) is N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is COc1ccc(Cn2nnc(C(=O)NCc3cc(F)cc(F)c3)c2-n2cccc2)cc1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is ASIUUGZBEFBUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O2/c1-31-19-6-4-15(5-7-19)14-29-22(28-8-2-3-9-28)20(26-27-29)21(30)25-13-16-10-17(23)12-18(24)11-16/h2-12H,13-14H2,1H3,(H,25,30).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 423.42 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).