(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone

C21H28N4O — CID 45218231

IUPAC(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCc2ccccc2)nn1)N1CCC(C2CCCCC2)C1
InChIInChI=1S/C21H28N4O/c26-21(24-13-12-19(15-24)18-9-5-2-6-10-18)20-16-25(23-22-20)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2
InChIKeyNVWWZCJYWAPXQS-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.56
Rot. Bonds5

About (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone

(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone (PubChem CID 45218231) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
PubChem CID45218231
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
SMILESO=C(c1cn(CCc2ccccc2)nn1)N1CCC(C2CCCCC2)C1
InChIInChI=1S/C21H28N4O/c26-21(24-13-12-19(15-24)18-9-5-2-6-10-18)20-16-25(23-22-20)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2
InChIKeyNVWWZCJYWAPXQS-UHFFFAOYSA-N
XLogP3.56
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[1-(2-phenylethyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 42095787
[3-(methoxymethyl)piperidin-1-yl]-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 45176076
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25374522
[1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 42112383
1-[1-[1-(2-aminoethyl)triazole-4-carbonyl]piperidin-3-yl]-2-phenylethanone;hydrochloride
CID 154895422
[(3R)-1-[1-(3-phenylpropyl)triazole-4-carbonyl]piperidin-3-yl]-thiophen-2-ylmethanone
CID 26393027
[1-(3-phenylpropyl)triazol-4-yl]-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 45237482
(2,3a,6a-trimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone
CID 167802192
(4-phenylmethoxypiperidin-1-yl)-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 25373504
(4-methoxyphenyl)-[4-[1-(2-phenylethyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 42415249
(1-benzyltriazol-4-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110886791
[4-[(S)-hydroxy(thiophen-2-yl)methyl]piperidin-1-yl]-[1-(3-phenylpropyl)triazol-4-yl]methanone
CID 42454113

Frequently Asked Questions

What is the IUPAC name of (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone?
The IUPAC name of (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone (CID 45218231) is (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone.
What is the SMILES notation for (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone?
The canonical SMILES for (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone is O=C(c1cn(CCc2ccccc2)nn1)N1CCC(C2CCCCC2)C1.
What is the InChIKey of (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone?
The InChIKey is NVWWZCJYWAPXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(24-13-12-19(15-24)18-9-5-2-6-10-18)20-16-25(23-22-20)14-11-17-7-3-1-4-8-17/h1,3-4,7-8,16,18-19H,2,5-6,9-15H2.
What are the key properties of (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone?
(3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone has a molecular weight of 352.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyclohexylpyrrolidin-1-yl)-[1-(2-phenylethyl)triazol-4-yl]methanone is sourced from PubChem (CID 45218231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).