4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

C21H27N5O3 — CID 100675396

IUPAC4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C[C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2)n[nH]c1=O
InChIInChI=1S/C21H27N5O3/c1-2-25-18(22-23-21(25)29)11-15-7-6-10-24(13-15)20(28)16-12-19(27)26(14-16)17-8-4-3-5-9-17/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3,(H,23,29)/t15-,16-/m1/s1
InChIKeySHFIHWSLQVMEFV-HZPDHXFCSA-N
MW397.48 g/mol
LogP1.43
Rot. Bonds5

About 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 100675396) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID100675396
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESCCn1c(C[C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2)n[nH]c1=O
InChIInChI=1S/C21H27N5O3/c1-2-25-18(22-23-21(25)29)11-15-7-6-10-24(13-15)20(28)16-12-19(27)26(14-16)17-8-4-3-5-9-17/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3,(H,23,29)/t15-,16-/m1/s1
InChIKeySHFIHWSLQVMEFV-HZPDHXFCSA-N
XLogP1.43
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(fluoromethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 155976717
4-[3-(hydroxymethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 110633189
4-[3-(methoxymethyl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 90505007
(4S)-4-[(3R)-3-methylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 92719146
1-phenyl-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 2977525
1-phenyl-4-[3-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 90642251
(4R)-1-phenyl-4-[(3R)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95158638
4-[3-(4-ethylpiperazin-1-yl)azetidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 126891892
(4R)-4-[4-(cyclohexanecarbonyl)piperazine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 29140001
1-[1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 45340293
(4R)-4-[(3S)-3-aminopiperidine-1-carbonyl]-1-(2-ethylphenyl)pyrrolidin-2-one
CID 124628195
(4R)-4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
CID 9350587

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one (CID 100675396) is 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is CCn1c(C[C@H]2CCCN(C(=O)[C@@H]3CC(=O)N(c4ccccc4)C3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is SHFIHWSLQVMEFV-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-2-25-18(22-23-21(25)29)11-15-7-6-10-24(13-15)20(28)16-12-19(27)26(14-16)17-8-4-3-5-9-17/h3-5,8-9,15-16H,2,6-7,10-14H2,1H3,(H,23,29)/t15-,16-/m1/s1.
What are the key properties of 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 397.48 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[[(3R)-1-[(3R)-5-oxo-1-phenylpyrrolidine-3-carbonyl]piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 100675396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).