N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide

C23H27N5O2 — CID 121150142

IUPACN-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C23H27N5O2/c1-2-3-15-30-21-11-9-19(10-12-21)24-23(29)27-14-13-20(16-27)28-17-22(25-26-28)18-7-5-4-6-8-18/h4-12,17,20H,2-3,13-16H2,1H3,(H,24,29)
InChIKeyFTEVNERRCUTLJU-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.60
Rot. Bonds7

About N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide

N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide (PubChem CID 121150142) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
PubChem CID121150142
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC NameN-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
SMILESCCCCOc1ccc(NC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1
InChIInChI=1S/C23H27N5O2/c1-2-3-15-30-21-11-9-19(10-12-21)24-23(29)27-14-13-20(16-27)28-17-22(25-26-28)18-7-5-4-6-8-18/h4-12,17,20H,2-3,13-16H2,1H3,(H,24,29)
InChIKeyFTEVNERRCUTLJU-UHFFFAOYSA-N
XLogP4.60
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide (CID 121150142) is N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide is CCCCOc1ccc(NC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is FTEVNERRCUTLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-2-3-15-30-21-11-9-19(10-12-21)24-23(29)27-14-13-20(16-27)28-17-22(25-26-28)18-7-5-4-6-8-18/h4-12,17,20H,2-3,13-16H2,1H3,(H,24,29).
What are the key properties of N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 121150142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).