1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine

C21H31FN6 — CID 71294054

IUPAC1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESFc1cccc(N2CCN(CCCCc3cn(CC4CCCC4)nn3)CC2)n1
InChIInChI=1S/C21H31FN6/c22-20-9-5-10-21(23-20)27-14-12-26(13-15-27)11-4-3-8-19-17-28(25-24-19)16-18-6-1-2-7-18/h5,9-10,17-18H,1-4,6-8,11-16H2
InChIKeyLTMJEONVKRPZIV-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.15
Rot. Bonds8

About 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine

1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine (PubChem CID 71294054) has the molecular formula C21H31FN6 and a molecular weight of 386.52 g/mol. Its IUPAC name is 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
PubChem CID71294054
Molecular FormulaC21H31FN6
Molecular Weight386.52 g/mol
Exact Mass386.26
IUPAC Name1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine
SMILESFc1cccc(N2CCN(CCCCc3cn(CC4CCCC4)nn3)CC2)n1
InChIInChI=1S/C21H31FN6/c22-20-9-5-10-21(23-20)27-14-12-26(13-15-27)11-4-3-8-19-17-28(25-24-19)16-18-6-1-2-7-18/h5,9-10,17-18H,1-4,6-8,11-16H2
InChIKeyLTMJEONVKRPZIV-UHFFFAOYSA-N
XLogP3.15
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The IUPAC name of 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine (CID 71294054) is 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The canonical SMILES for 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine is Fc1cccc(N2CCN(CCCCc3cn(CC4CCCC4)nn3)CC2)n1.
What is the InChIKey of 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
The InChIKey is LTMJEONVKRPZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN6/c22-20-9-5-10-21(23-20)27-14-12-26(13-15-27)11-4-3-8-19-17-28(25-24-19)16-18-6-1-2-7-18/h5,9-10,17-18H,1-4,6-8,11-16H2.
What are the key properties of 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine?
1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine has a molecular weight of 386.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(cyclopentylmethyl)triazol-4-yl]butyl]-4-(6-fluoro-2-pyridinyl)piperazine is sourced from PubChem (CID 71294054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).