(1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone

C20H27N5O — CID 45233981

IUPAC(1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone
SMILESCCN1CCC(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)CC2)C1
InChIInChI=1S/C20H27N5O/c1-2-23-11-8-17(14-23)20(26)24-12-9-18(10-13-24)25-15-19(21-22-25)16-6-4-3-5-7-16/h3-7,15,17-18H,2,8-14H2,1H3
InChIKeyFNBXQKMHWMKAFY-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.45
Rot. Bonds4

About (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone

(1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone (PubChem CID 45233981) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone
PubChem CID45233981
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone
SMILESCCN1CCC(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)CC2)C1
InChIInChI=1S/C20H27N5O/c1-2-23-11-8-17(14-23)20(26)24-12-9-18(10-13-24)25-15-19(21-22-25)16-6-4-3-5-7-16/h3-7,15,17-18H,2,8-14H2,1H3
InChIKeyFNBXQKMHWMKAFY-UHFFFAOYSA-N
XLogP2.45
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone (CID 45233981) is (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone is CCN1CCC(C(=O)N2CCC(n3cc(-c4ccccc4)nn3)CC2)C1.
What is the InChIKey of (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone?
The InChIKey is FNBXQKMHWMKAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-2-23-11-8-17(14-23)20(26)24-12-9-18(10-13-24)25-15-19(21-22-25)16-6-4-3-5-7-16/h3-7,15,17-18H,2,8-14H2,1H3.
What are the key properties of (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone?
(1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpyrrolidin-3-yl)-[4-(4-phenyltriazol-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 45233981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).