N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide

C23H25N5O4 — CID 171144307

IUPACN-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
SMILESCOc1cc(OC)cc(C(=O)N2CC(NC(C)=O)C(c3nc(-c4ccccc4)n[nH]3)C2)c1
InChIInChI=1S/C23H25N5O4/c1-14(29)24-20-13-28(23(30)16-9-17(31-2)11-18(10-16)32-3)12-19(20)22-25-21(26-27-22)15-7-5-4-6-8-15/h4-11,19-20H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyIISDYFPJUVOGPO-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.23
Rot. Bonds6

About N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide

N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide (PubChem CID 171144307) has the molecular formula C23H25N5O4 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
PubChem CID171144307
Molecular FormulaC23H25N5O4
Molecular Weight435.48 g/mol
Exact Mass435.19
IUPAC NameN-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
SMILESCOc1cc(OC)cc(C(=O)N2CC(NC(C)=O)C(c3nc(-c4ccccc4)n[nH]3)C2)c1
InChIInChI=1S/C23H25N5O4/c1-14(29)24-20-13-28(23(30)16-9-17(31-2)11-18(10-16)32-3)12-19(20)22-25-21(26-27-22)15-7-5-4-6-8-15/h4-11,19-20H,12-13H2,1-3H3,(H,24,29)(H,25,26,27)
InChIKeyIISDYFPJUVOGPO-UHFFFAOYSA-N
XLogP2.23
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethoxyphenyl)-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 50958481
2-methoxy-N-[1-[2-(2-methylphenyl)acetyl]-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide
CID 171148909
N-[(3R,4S)-1-(2-methoxypyridine-4-carbonyl)-4-(5-methylfuran-2-yl)pyrrolidin-3-yl]acetamide
CID 133127076
(2R)-N-(4-methoxyphenyl)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
CID 97252833
N-[(3R,4R)-4-hydroxy-1-(quinoline-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 110132999
2-[(3S,4R)-3-acetamido-4-(4-methoxyphenyl)pyrrolidin-1-yl]acetic acid
CID 70747208
N-[4-(4-methoxyphenyl)-1-(4-methylpyridine-3-carbonyl)pyrrolidin-3-yl]acetamide
CID 78082924
2-methoxy-1-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 53192169
(3,5-dimethoxyphenyl)-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]methanone
CID 110393968
N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidin-3-yl]acetamide
CID 72876110
N-[(3S,4R)-4-(4-methoxyphenyl)-1-[2-(1-methylpyrrol-2-yl)-2-oxoacetyl]pyrrolidin-3-yl]acetamide
CID 72897658
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602136

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide (CID 171144307) is N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide is COc1cc(OC)cc(C(=O)N2CC(NC(C)=O)C(c3nc(-c4ccccc4)n[nH]3)C2)c1.
What is the InChIKey of N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
The InChIKey is IISDYFPJUVOGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4/c1-14(29)24-20-13-28(23(30)16-9-17(31-2)11-18(10-16)32-3)12-19(20)22-25-21(26-27-22)15-7-5-4-6-8-15/h4-11,19-20H,12-13H2,1-3H3,(H,24,29)(H,25,26,27).
What are the key properties of N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide?
N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide has a molecular weight of 435.48 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dimethoxybenzoyl)-4-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 171144307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).