N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide

C22H25N5O3 — CID 121150163

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1OC
InChIInChI=1S/C22H25N5O3/c1-29-20-9-8-16(12-21(20)30-2)13-23-22(28)26-11-10-18(14-26)27-15-19(24-25-27)17-6-4-3-5-7-17/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,23,28)
InChIKeyKHKOYDZUTAYNJE-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.12
Rot. Bonds6

About N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide

N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide (PubChem CID 121150163) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
PubChem CID121150163
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
SMILESCOc1ccc(CNC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1OC
InChIInChI=1S/C22H25N5O3/c1-29-20-9-8-16(12-21(20)30-2)13-23-22(28)26-11-10-18(14-26)27-15-19(24-25-27)17-6-4-3-5-7-17/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,23,28)
InChIKeyKHKOYDZUTAYNJE-UHFFFAOYSA-N
XLogP3.12
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-phenyltriazol-1-yl)-N-propylpyrrolidine-1-carboxamide
CID 121150133
(2,6-dimethoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149915
N-phenyl-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150130
N-(2-ethoxyphenyl)-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide
CID 121150153
3-(2,4-dimethoxyphenyl)-1-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]propan-1-one
CID 121149980
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 99986548
(7-methoxy-1-benzofuran-2-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 86264913
(4-methoxyphenyl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121149874
N-[(3,4-dimethoxyphenyl)methyl]-4-hydroxypiperidine-1-carboxamide
CID 38151892
4-[[[3-(4-methoxycarbonyltriazol-1-yl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020806
(1-methylpiperidin-4-yl)-[3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150009
2-(3-methylphenyl)-1-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]ethanone
CID 99986480

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide (CID 121150163) is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide is COc1ccc(CNC(=O)N2CCC(n3cc(-c4ccccc4)nn3)C2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
The InChIKey is KHKOYDZUTAYNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-29-20-9-8-16(12-21(20)30-2)13-23-22(28)26-11-10-18(14-26)27-15-19(24-25-27)17-6-4-3-5-7-17/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,23,28).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-phenyltriazol-1-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 121150163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).