N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

C22H20FN5O2 — CID 53101311

IUPACN-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCc3ccccc3F)c2-n2cccc2)cc1
InChIInChI=1S/C22H20FN5O2/c1-30-18-10-8-16(9-11-18)15-28-22(27-12-4-5-13-27)20(25-26-28)21(29)24-14-17-6-2-3-7-19(17)23/h2-13H,14-15H2,1H3,(H,24,29)
InChIKeyXHADNTMQVRCMBT-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.19
Rot. Bonds7

About N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide

N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101311) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101311
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC NameN-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NCc3ccccc3F)c2-n2cccc2)cc1
InChIInChI=1S/C22H20FN5O2/c1-30-18-10-8-16(9-11-18)15-28-22(27-12-4-5-13-27)20(25-26-28)21(29)24-14-17-6-2-3-7-19(17)23/h2-13H,14-15H2,1H3,(H,24,29)
InChIKeyXHADNTMQVRCMBT-UHFFFAOYSA-N
XLogP3.19
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101314
1-[(4-chlorophenyl)methyl]-N-[(3-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
CID 53101251
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
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-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
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-[(2-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27534875
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 N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101311) is N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is COc1ccc(Cn2nnc(C(=O)NCc3ccccc3F)c2-n2cccc2)cc1.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is XHADNTMQVRCMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-30-18-10-8-16(9-11-18)15-28-22(27-12-4-5-13-27)20(25-26-28)21(29)24-14-17-6-2-3-7-19(17)23/h2-13H,14-15H2,1H3,(H,24,29).
What are the key properties of N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).