5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C16H21ClF3N3O2 — CID 6733179

IUPAC5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCCCCCl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H21ClF3N3O2/c17-6-2-1-3-11-25-15(24)23-9-7-22(8-10-23)14-5-4-13(12-21-14)16(18,19)20/h4-5,12H,1-3,6-11H2
InChIKeyFYKAPWKGTONRRL-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.77
Rot. Bonds6

About 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 6733179) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID6733179
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Name5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCCCCCCl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C16H21ClF3N3O2/c17-6-2-1-3-11-25-15(24)23-9-7-22(8-10-23)14-5-4-13(12-21-14)16(18,19)20/h4-5,12H,1-3,6-11H2
InChIKeyFYKAPWKGTONRRL-UHFFFAOYSA-N
XLogP3.77
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 6733179) is 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is O=C(OCCCCCCl)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is FYKAPWKGTONRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c17-6-2-1-3-11-25-15(24)23-9-7-22(8-10-23)14-5-4-13(12-21-14)16(18,19)20/h4-5,12H,1-3,6-11H2.
What are the key properties of 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 379.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 6733179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).