[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone

C20H27N5O2 — CID 124701268

IUPAC[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCNCC2)nn1)N1CCC[C@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C20H27N5O2/c26-19(15-5-2-1-3-6-15)13-17-7-4-12-24(17)20(27)18-14-25(23-22-18)16-8-10-21-11-9-16/h1-3,5-6,14,16-17,19,21,26H,4,7-13H2/t17-,19+/m0/s1
InChIKeyQQLLVNAAVAZDEH-PKOBYXMFSA-N
MW369.47 g/mol
LogP1.93
Rot. Bonds5

About [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone

[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone (PubChem CID 124701268) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
PubChem CID124701268
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
SMILESO=C(c1cn(C2CCNCC2)nn1)N1CCC[C@H]1C[C@@H](O)c1ccccc1
InChIInChI=1S/C20H27N5O2/c26-19(15-5-2-1-3-6-15)13-17-7-4-12-24(17)20(27)18-14-25(23-22-18)16-8-10-21-11-9-16/h1-3,5-6,14,16-17,19,21,26H,4,7-13H2/t17-,19+/m0/s1
InChIKeyQQLLVNAAVAZDEH-PKOBYXMFSA-N
XLogP1.93
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(5-methyl-1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119816937
[(2S)-2-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 124687010
(2-phenylazepan-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone;hydrochloride
CID 119737784
[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]-(2,4,6-trifluorophenyl)methanone
CID 111472411
(6-fluoro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 109389072
(5-chloro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472239
(1,5-dimethylpyrazol-3-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472339
(1-cyclohexyltriazol-4-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 42384261
(4-phenylpiperidin-1-yl)-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119703030
[4-(N-methylanilino)piperidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone
CID 119900181
N-(3-phenylbutan-2-yl)-1-piperidin-4-yltriazole-4-carboxamide
CID 119790461
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The IUPAC name of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone (CID 124701268) is [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone.
What is the SMILES notation for [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The canonical SMILES for [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone is O=C(c1cn(C2CCNCC2)nn1)N1CCC[C@H]1C[C@@H](O)c1ccccc1.
What is the InChIKey of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
The InChIKey is QQLLVNAAVAZDEH-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-19(15-5-2-1-3-6-15)13-17-7-4-12-24(17)20(27)18-14-25(23-22-18)16-8-10-21-11-9-16/h1-3,5-6,14,16-17,19,21,26H,4,7-13H2/t17-,19+/m0/s1.
What are the key properties of [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone?
[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]-(1-piperidin-4-yltriazol-4-yl)methanone is sourced from PubChem (CID 124701268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).