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

C23H22FN5O2 — CID 53101323

IUPACN-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NC(C)c3ccc(F)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C23H22FN5O2/c1-16(18-7-9-19(24)10-8-18)25-22(30)21-23(28-13-3-4-14-28)29(27-26-21)15-17-5-11-20(31-2)12-6-17/h3-14,16H,15H2,1-2H3,(H,25,30)
InChIKeyKIZPRQGJBYRRGO-UHFFFAOYSA-N
MW419.46 g/mol
LogP3.76
Rot. Bonds7

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

N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (PubChem CID 53101323) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
PubChem CID53101323
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide
SMILESCOc1ccc(Cn2nnc(C(=O)NC(C)c3ccc(F)cc3)c2-n2cccc2)cc1
InChIInChI=1S/C23H22FN5O2/c1-16(18-7-9-19(24)10-8-18)25-22(30)21-23(28-13-3-4-14-28)29(27-26-21)15-17-5-11-20(31-2)12-6-17/h3-14,16H,15H2,1-2H3,(H,25,30)
InChIKeyKIZPRQGJBYRRGO-UHFFFAOYSA-N
XLogP3.76
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide (CID 53101323) is N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is COc1ccc(Cn2nnc(C(=O)NC(C)c3ccc(F)cc3)c2-n2cccc2)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
The InChIKey is KIZPRQGJBYRRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-16(18-7-9-19(24)10-8-18)25-22(30)21-23(28-13-3-4-14-28)29(27-26-21)15-17-5-11-20(31-2)12-6-17/h3-14,16H,15H2,1-2H3,(H,25,30).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide?
N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-5-pyrrol-1-yltriazole-4-carboxamide is sourced from PubChem (CID 53101323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).