[1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

C21H29N5O — CID 45488294

IUPAC[1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC(CN1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-17(18-7-3-2-4-8-18)15-24-13-9-19(10-14-24)26-16-20(22-23-26)21(27)25-11-5-6-12-25/h2-4,7-8,16-17,19H,5-6,9-15H2,1H3
InChIKeyJXJZWZRJDNQKPT-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.95
Rot. Bonds5

About [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone

[1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (PubChem CID 45488294) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
PubChem CID45488294
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name[1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
SMILESCC(CN1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1)c1ccccc1
InChIInChI=1S/C21H29N5O/c1-17(18-7-3-2-4-8-18)15-24-13-9-19(10-14-24)26-16-20(22-23-26)21(27)25-11-5-6-12-25/h2-4,7-8,16-17,19H,5-6,9-15H2,1H3
InChIKeyJXJZWZRJDNQKPT-UHFFFAOYSA-N
XLogP2.95
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone (CID 45488294) is [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is CC(CN1CCC(n2cc(C(=O)N3CCCC3)nn2)CC1)c1ccccc1.
What is the InChIKey of [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is JXJZWZRJDNQKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-17(18-7-3-2-4-8-18)15-24-13-9-19(10-14-24)26-16-20(22-23-26)21(27)25-11-5-6-12-25/h2-4,7-8,16-17,19H,5-6,9-15H2,1H3.
What are the key properties of [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone?
[1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 367.50 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 45488294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).