[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone

C21H22N4O3 — CID 97063463

IUPAC[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCOc1ccc([C@H](O)[C@H]2CCCN2C(=O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-28-17-11-9-15(10-12-17)20(26)19-8-5-13-24(19)21(27)18-14-22-25(23-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,19-20,26H,5,8,13H2,1H3/t19-,20+/m1/s1
InChIKeyOSOVTJUUZPQSMV-UXHICEINSA-N
MW378.43 g/mol
LogP2.61
Rot. Bonds5

About [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone

[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone (PubChem CID 97063463) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
PubChem CID97063463
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone
SMILESCOc1ccc([C@H](O)[C@H]2CCCN2C(=O)c2cnn(-c3ccccc3)n2)cc1
InChIInChI=1S/C21H22N4O3/c1-28-17-11-9-15(10-12-17)20(26)19-8-5-13-24(19)21(27)18-14-22-25(23-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,19-20,26H,5,8,13H2,1H3/t19-,20+/m1/s1
InChIKeyOSOVTJUUZPQSMV-UXHICEINSA-N
XLogP2.61
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl-[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 97063459
(4-methoxyphenyl)-[1-(2-phenyltriazole-4-carbonyl)piperidin-4-yl]methanone
CID 51324265
(2R)-N-methyl-1-(2-phenyltriazole-4-carbonyl)piperidine-2-carboxamide
CID 94174663
2-(4-methoxyphenyl)triazole-4-carboxylic acid
CID 78925514
[4-(5-methoxypyrimidin-2-yl)oxypiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 154576711
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(2-phenyltriazol-4-yl)methanone;hydrochloride
CID 119597279
[2-(2,5-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(2-phenyltriazol-4-yl)methanone
CID 122330259
[2-(3,4-dimethoxyphenyl)-1,3-thiazolidin-3-yl]-(2-phenyltriazol-4-yl)methanone
CID 122345690
(4-methoxyphenyl)-[(2S)-1-tritylpyrrolidin-2-yl]methanol
CID 177412112
[2-[hydroxy(phenyl)methyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 126820795
[3-(1-methylpyrazol-3-yl)piperidin-1-yl]-(2-phenyltriazol-4-yl)methanone
CID 119103853
N-[(4-methoxyphenyl)methyl]-2-phenyltriazole-4-carboxamide
CID 9400525

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The IUPAC name of [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone (CID 97063463) is [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone.
What is the SMILES notation for [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The canonical SMILES for [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone is COc1ccc([C@H](O)[C@H]2CCCN2C(=O)c2cnn(-c3ccccc3)n2)cc1.
What is the InChIKey of [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
The InChIKey is OSOVTJUUZPQSMV-UXHICEINSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-28-17-11-9-15(10-12-17)20(26)19-8-5-13-24(19)21(27)18-14-22-25(23-18)16-6-3-2-4-7-16/h2-4,6-7,9-12,14,19-20,26H,5,8,13H2,1H3/t19-,20+/m1/s1.
What are the key properties of [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone?
[(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone has a molecular weight of 378.43 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(S)-hydroxy-(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-(2-phenyltriazol-4-yl)methanone is sourced from PubChem (CID 97063463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).